GENERAL INFO

Title: 000039491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 1
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: -496.081858996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4135 0.6346 0.8670 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5558 -55.1005 -68.3167 -2.5057 4.4939 4.2095

JOB |

Energies

Energy Value Units
SCF Done: -496.081875521 Eh
Zero-point correction 0.192147 Eh
Thermal correction to Energy 0.202544 Eh
Thermal correction to Enthalpy 0.203488 Eh
Thermal correction to Gibbs Free Energy 0.155956 Eh
Sum of electronic and zero-point Energies -495.889729 Eh
Sum of electronic and thermal Energies -495.879332 Eh
Sum of electronic and thermal Enthalpies -495.878388 Eh
Sum of electronic and thermal Free Energies -495.925919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3997 0.8734 0.6768 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8561 -53.8622 -69.5676 -0.9729 4.9274 0.0978

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