GENERAL INFO

Title: 000285968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O
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: -496.077311417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5550 -0.5489 -2.0239 2.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1381 -63.5984 -67.1660 1.7990 -1.0526 0.2980

JOB |

Energies

Energy Value Units
SCF Done: -496.077300645 Eh
Zero-point correction 0.192707 Eh
Thermal correction to Energy 0.202804 Eh
Thermal correction to Enthalpy 0.203748 Eh
Thermal correction to Gibbs Free Energy 0.156662 Eh
Sum of electronic and zero-point Energies -495.884593 Eh
Sum of electronic and thermal Energies -495.874496 Eh
Sum of electronic and thermal Enthalpies -495.873552 Eh
Sum of electronic and thermal Free Energies -495.920638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4333 1.8481 -1.0505 2.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0498 -66.8499 -63.9264 1.0763 1.4927 0.8325

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