GENERAL INFO

Title: 000263654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O
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: -534.180767870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8847 -0.1471 -0.4672 1.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4820 -85.5725 -70.5148 5.9046 -3.4371 -3.6637

JOB |

Energies

Energy Value Units
SCF Done: -534.180744715 Eh
Zero-point correction 0.197046 Eh
Thermal correction to Energy 0.208674 Eh
Thermal correction to Enthalpy 0.209618 Eh
Thermal correction to Gibbs Free Energy 0.158713 Eh
Sum of electronic and zero-point Energies -533.983699 Eh
Sum of electronic and thermal Energies -533.972071 Eh
Sum of electronic and thermal Enthalpies -533.971127 Eh
Sum of electronic and thermal Free Energies -534.022032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9193 -0.3080 0.1109 1.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3646 -86.8467 -70.9680 -4.5262 -2.4271 1.0214

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