GENERAL INFO

Title: 000155423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -669.185356771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4121 0.5699 0.0653 0.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8532 -85.1663 -98.3821 1.4217 -0.2264 -0.0469

JOB |

Energies

Energy Value Units
SCF Done: -669.185356561 Eh
Zero-point correction 0.209281 Eh
Thermal correction to Energy 0.221130 Eh
Thermal correction to Enthalpy 0.222074 Eh
Thermal correction to Gibbs Free Energy 0.170435 Eh
Sum of electronic and zero-point Energies -668.976075 Eh
Sum of electronic and thermal Energies -668.964227 Eh
Sum of electronic and thermal Enthalpies -668.963283 Eh
Sum of electronic and thermal Free Energies -669.014922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -0.5771 0.0645 0.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8558 -85.2166 -98.3815 1.1718 0.2447 0.0670

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