GENERAL INFO

Title: 000030923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20545
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: -668.215173409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2223 1.4113 -0.2509 1.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5633 -85.0018 -87.1091 -4.9727 -0.7824 -2.6803

JOB |

Energies

Energy Value Units
SCF Done: -668.215175761 Eh
Zero-point correction 0.201755 Eh
Thermal correction to Energy 0.214635 Eh
Thermal correction to Enthalpy 0.215579 Eh
Thermal correction to Gibbs Free Energy 0.159656 Eh
Sum of electronic and zero-point Energies -668.013420 Eh
Sum of electronic and thermal Energies -668.000541 Eh
Sum of electronic and thermal Enthalpies -667.999597 Eh
Sum of electronic and thermal Free Energies -668.055520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1541 1.4856 0.0945 1.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4315 -83.3621 -88.0309 -4.5846 -2.0826 -1.6929

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