GENERAL INFO

Title: pyroquilon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400235
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H11NO
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: -555.965046705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2052 -0.2169 -0.0546 3.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8271 -65.6532 -77.5897 4.1850 -0.1663 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -555.965046705 Eh
Zero-point correction 0.198059 Eh
Thermal correction to Energy 0.207918 Eh
Thermal correction to Enthalpy 0.208862 Eh
Thermal correction to Gibbs Free Energy 0.162605 Eh
Sum of electronic and zero-point Energies -555.766988 Eh
Sum of electronic and thermal Energies -555.757129 Eh
Sum of electronic and thermal Enthalpies -555.756185 Eh
Sum of electronic and thermal Free Energies -555.802442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2052 -0.2169 -0.0546 3.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8271 -65.6532 -77.5897 4.1850 -0.1663 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -555.965046705 Eh

Energy Value Units
HF -555.9650467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2052 -0.2169 -0.0546 3.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8271 -65.6532 -77.5897 4.1851 -0.1663 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -555.965046705 Eh

Energy Value Units
HF -555.9650467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2052 -0.2169 -0.0546 3.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8271 -65.6532 -77.5897 4.1851 -0.1663 -0.0029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -556.002744633 Eh

Energy Value Units
HF -556.0027446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1256 -0.2266 -0.0490 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7376 -65.9128 -77.2744 4.1747 -0.1511 -0.0058

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