GENERAL INFO

Title: 000264950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO
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: -593.098623657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6410 3.5947 1.0477 3.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5567 -76.2157 -86.8897 -12.0327 -3.6585 -1.0466

JOB |

Energies

Energy Value Units
SCF Done: -593.098621712 Eh
Zero-point correction 0.199028 Eh
Thermal correction to Energy 0.210864 Eh
Thermal correction to Enthalpy 0.211808 Eh
Thermal correction to Gibbs Free Energy 0.160432 Eh
Sum of electronic and zero-point Energies -592.899594 Eh
Sum of electronic and thermal Energies -592.887757 Eh
Sum of electronic and thermal Enthalpies -592.886813 Eh
Sum of electronic and thermal Free Energies -592.938189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6271 3.5938 1.0593 3.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2804 -76.2639 -87.0844 -11.5016 -3.1581 -1.3861

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