GENERAL INFO

Title: 000089653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 2
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: -668.243083739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3469 2.2307 0.0877 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5020 -72.0401 -92.4943 15.7908 0.5210 0.1230

JOB |

Energies

Energy Value Units
SCF Done: -668.243090934 Eh
Zero-point correction 0.201608 Eh
Thermal correction to Energy 0.214960 Eh
Thermal correction to Enthalpy 0.215905 Eh
Thermal correction to Gibbs Free Energy 0.160657 Eh
Sum of electronic and zero-point Energies -668.041483 Eh
Sum of electronic and thermal Energies -668.028131 Eh
Sum of electronic and thermal Enthalpies -668.027186 Eh
Sum of electronic and thermal Free Energies -668.082433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2420 -2.2461 -0.0282 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9351 -73.6532 -92.4834 -16.6333 -0.1129 -0.0274

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