GENERAL INFO

Title: 000237975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.285590249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7743 -1.7152 -1.5891 5.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7620 -75.2352 -83.9550 -12.2563 -1.1499 -4.8935

JOB |

Energies

Energy Value Units
SCF Done: -610.285595343 Eh
Zero-point correction 0.206116 Eh
Thermal correction to Energy 0.218510 Eh
Thermal correction to Enthalpy 0.219454 Eh
Thermal correction to Gibbs Free Energy 0.167099 Eh
Sum of electronic and zero-point Energies -610.079479 Eh
Sum of electronic and thermal Energies -610.067086 Eh
Sum of electronic and thermal Enthalpies -610.066142 Eh
Sum of electronic and thermal Free Energies -610.118496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7274 -1.7829 1.6535 5.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6469 -75.6771 -84.3051 12.3407 -1.4099 4.5934

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