GENERAL INFO

Title: napropamide_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379768
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO2
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: -865.954125989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8593 -0.8641 2.6685 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8582 -113.8153 -121.4653 -4.5216 5.2520 -0.9989

JOB |

Energies

Energy Value Units
SCF Done: -865.954125989 Eh
Zero-point correction 0.348207 Eh
Thermal correction to Energy 0.367223 Eh
Thermal correction to Enthalpy 0.368168 Eh
Thermal correction to Gibbs Free Energy 0.300742 Eh
Sum of electronic and zero-point Energies -865.605919 Eh
Sum of electronic and thermal Energies -865.586903 Eh
Sum of electronic and thermal Enthalpies -865.585958 Eh
Sum of electronic and thermal Free Energies -865.653384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8593 -0.8641 2.6685 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8582 -113.8153 -121.4653 -4.5216 5.2520 -0.9989

JOB |

Energies

Energy Value Units
SCF Done: -865.954125989 Eh

Energy Value Units
HF -865.954126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8593 -0.8641 2.6685 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8582 -113.8153 -121.4653 -4.5216 5.2520 -0.9989

JOB |

Energies

Energy Value Units
SCF Done: -865.954125989 Eh

Energy Value Units
HF -865.954126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8593 -0.8641 2.6685 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8582 -113.8153 -121.4653 -4.5216 5.2520 -0.9989

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -866.013135009 Eh

Energy Value Units
HF -866.013135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8378 -0.9067 2.6123 2.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8150 -113.8982 -121.2115 -4.3906 5.3095 -0.8528

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