GENERAL INFO

Title: 000249112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.196438389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2176 4.9560 0.0000 7.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9095 -88.6933 -80.0488 -11.5121 0.0206 -0.0330

JOB |

Energies

Energy Value Units
SCF Done: -668.196438988 Eh
Zero-point correction 0.200498 Eh
Thermal correction to Energy 0.213081 Eh
Thermal correction to Enthalpy 0.214025 Eh
Thermal correction to Gibbs Free Energy 0.160672 Eh
Sum of electronic and zero-point Energies -667.995941 Eh
Sum of electronic and thermal Energies -667.983358 Eh
Sum of electronic and thermal Enthalpies -667.982414 Eh
Sum of electronic and thermal Free Energies -668.035767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1801 5.0027 0.0095 7.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5908 -89.4674 -80.0490 -11.5477 0.0008 -0.0513

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