GENERAL INFO

Title: 000206809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123840
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: -610.316272885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5855 2.6178 0.1092 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7736 -69.7166 -84.2082 -4.0367 1.0716 -0.2252

JOB |

Energies

Energy Value Units
SCF Done: -610.316269113 Eh
Zero-point correction 0.211998 Eh
Thermal correction to Energy 0.223089 Eh
Thermal correction to Enthalpy 0.224033 Eh
Thermal correction to Gibbs Free Energy 0.175004 Eh
Sum of electronic and zero-point Energies -610.104271 Eh
Sum of electronic and thermal Energies -610.093180 Eh
Sum of electronic and thermal Enthalpies -610.092236 Eh
Sum of electronic and thermal Free Energies -610.141265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6792 -2.4845 -0.1029 4.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7557 -69.7095 -84.2024 3.1506 -1.0320 -0.3736

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