GENERAL INFO

Title: 000231605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139930
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: -593.041122946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7395 1.6368 0.0541 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3595 -75.5955 -85.8202 0.7421 -2.4640 -1.8984

JOB |

Energies

Energy Value Units
SCF Done: -593.041083833 Eh
Zero-point correction 0.197088 Eh
Thermal correction to Energy 0.209042 Eh
Thermal correction to Enthalpy 0.209986 Eh
Thermal correction to Gibbs Free Energy 0.157316 Eh
Sum of electronic and zero-point Energies -592.843996 Eh
Sum of electronic and thermal Energies -592.832042 Eh
Sum of electronic and thermal Enthalpies -592.831098 Eh
Sum of electronic and thermal Free Energies -592.883767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 1.4927 0.7726 1.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6611 -75.7584 -85.3495 2.5011 -2.0981 2.7460

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