GENERAL INFO

Title: 000247489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149945
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: -610.334246943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9138 0.7586 0.0003 4.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4192 -78.3912 -84.2895 7.2162 0.0060 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -610.334248400 Eh
Zero-point correction 0.207223 Eh
Thermal correction to Energy 0.220118 Eh
Thermal correction to Enthalpy 0.221062 Eh
Thermal correction to Gibbs Free Energy 0.168554 Eh
Sum of electronic and zero-point Energies -610.127026 Eh
Sum of electronic and thermal Energies -610.114131 Eh
Sum of electronic and thermal Enthalpies -610.113186 Eh
Sum of electronic and thermal Free Energies -610.165695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9186 -0.7268 0.0003 4.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6030 -78.4905 -84.2894 7.2146 -0.0034 0.0003

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