GENERAL INFO

Title: 000096246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 2
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: -647.423755100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 -2.5601 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1934 -80.6568 -84.9031 27.9798 -0.0048 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -647.423754190 Eh
Zero-point correction 0.206518 Eh
Thermal correction to Energy 0.220726 Eh
Thermal correction to Enthalpy 0.221670 Eh
Thermal correction to Gibbs Free Energy 0.163859 Eh
Sum of electronic and zero-point Energies -647.217236 Eh
Sum of electronic and thermal Energies -647.203028 Eh
Sum of electronic and thermal Enthalpies -647.202084 Eh
Sum of electronic and thermal Free Energies -647.259895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 2.5602 2.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2775 -81.5730 -85.3682 -27.8258 -0.0046 -0.0006

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