GENERAL INFO

Title: 000154876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97349
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: -668.217641080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3176 -2.8751 -1.0997 3.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0763 -82.0770 -92.1825 1.2414 -0.6006 -5.0843

JOB |

Energies

Energy Value Units
SCF Done: -668.217640013 Eh
Zero-point correction 0.201437 Eh
Thermal correction to Energy 0.214450 Eh
Thermal correction to Enthalpy 0.215394 Eh
Thermal correction to Gibbs Free Energy 0.160642 Eh
Sum of electronic and zero-point Energies -668.016203 Eh
Sum of electronic and thermal Energies -668.003190 Eh
Sum of electronic and thermal Enthalpies -668.002246 Eh
Sum of electronic and thermal Free Energies -668.056998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3789 2.8150 -1.1775 3.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6526 -81.7641 -92.4527 1.2115 0.6386 4.8048

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