GENERAL INFO

Title: 000011501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.099028444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5769 -1.4066 -1.5518 2.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5111 -85.2373 -83.9310 -0.4330 -10.4975 0.6236

JOB |

Energies

Energy Value Units
SCF Done: -631.099027627 Eh
Zero-point correction 0.201945 Eh
Thermal correction to Energy 0.213778 Eh
Thermal correction to Enthalpy 0.214722 Eh
Thermal correction to Gibbs Free Energy 0.162995 Eh
Sum of electronic and zero-point Energies -630.897083 Eh
Sum of electronic and thermal Energies -630.885250 Eh
Sum of electronic and thermal Enthalpies -630.884305 Eh
Sum of electronic and thermal Free Energies -630.936033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5722 1.3682 -1.5904 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1955 -85.3268 -84.0245 -0.1542 10.3586 -0.5612

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