GENERAL INFO

Title: 000280272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O
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: -649.535918434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7859 -0.8480 0.2858 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6392 -76.6377 -95.1402 -1.0328 0.1527 -4.6375

JOB |

Energies

Energy Value Units
SCF Done: -649.535923389 Eh
Zero-point correction 0.237978 Eh
Thermal correction to Energy 0.250839 Eh
Thermal correction to Enthalpy 0.251784 Eh
Thermal correction to Gibbs Free Energy 0.199382 Eh
Sum of electronic and zero-point Energies -649.297946 Eh
Sum of electronic and thermal Energies -649.285084 Eh
Sum of electronic and thermal Enthalpies -649.284140 Eh
Sum of electronic and thermal Free Energies -649.336542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7685 0.9098 -0.2635 2.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6115 -76.4181 -95.3265 0.9046 0.0054 -4.2419

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