GENERAL INFO

Title: 000080946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50315
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: -668.243323082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2223 -3.3627 0.0040 3.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3510 -68.6634 -92.5185 -13.4336 0.0153 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -668.243329120 Eh
Zero-point correction 0.201469 Eh
Thermal correction to Energy 0.213913 Eh
Thermal correction to Enthalpy 0.214857 Eh
Thermal correction to Gibbs Free Energy 0.161708 Eh
Sum of electronic and zero-point Energies -668.041860 Eh
Sum of electronic and thermal Energies -668.029416 Eh
Sum of electronic and thermal Enthalpies -668.028472 Eh
Sum of electronic and thermal Free Energies -668.081621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1379 -3.3921 0.0044 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4697 -69.9240 -92.5191 -13.9940 0.0157 -0.0032

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