GENERAL INFO

Title: naptalam_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357655
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H13NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -974.508797685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9903 1.7988 3.3715 4.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7875 -123.1798 -127.3952 3.1411 -11.7427 -1.8647

JOB |

Energies

Energy Value Units
SCF Done: -974.508797685 Eh
Zero-point correction 0.269196 Eh
Thermal correction to Energy 0.286669 Eh
Thermal correction to Enthalpy 0.287613 Eh
Thermal correction to Gibbs Free Energy 0.222069 Eh
Sum of electronic and zero-point Energies -974.239602 Eh
Sum of electronic and thermal Energies -974.222129 Eh
Sum of electronic and thermal Enthalpies -974.221185 Eh
Sum of electronic and thermal Free Energies -974.286729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9903 1.7988 3.3715 4.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7875 -123.1798 -127.3952 3.1411 -11.7427 -1.8648

JOB |

Energies

Energy Value Units
SCF Done: -974.508797685 Eh

Energy Value Units
HF -974.5087977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9903 1.7988 3.3715 4.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7875 -123.1798 -127.3952 3.1411 -11.7427 -1.8647

JOB |

Energies

Energy Value Units
SCF Done: -974.508797685 Eh

Energy Value Units
HF -974.5087977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9903 1.7988 3.3715 4.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7875 -123.1798 -127.3952 3.1411 -11.7427 -1.8647

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -974.577015875 Eh

Energy Value Units
HF -974.5770159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9226 1.7858 3.2876 4.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6427 -122.9887 -127.4006 2.7111 -11.5548 -1.7605

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