GENERAL INFO

Title: 000254866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156998
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: -534.196945497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7869 3.5472 2.1874 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0541 -71.6868 -76.7688 -5.3989 14.4224 0.4025

JOB |

Energies

Energy Value Units
SCF Done: -534.196980153 Eh
Zero-point correction 0.195879 Eh
Thermal correction to Energy 0.207988 Eh
Thermal correction to Enthalpy 0.208932 Eh
Thermal correction to Gibbs Free Energy 0.156287 Eh
Sum of electronic and zero-point Energies -534.001101 Eh
Sum of electronic and thermal Energies -533.988992 Eh
Sum of electronic and thermal Enthalpies -533.988048 Eh
Sum of electronic and thermal Free Energies -534.040693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1445 1.8453 -3.6429 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4519 -74.9142 -74.8125 12.0569 9.8157 -0.9238

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