GENERAL INFO

Title: 000094797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61522
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: -647.272614316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5733 -92.8776 -81.8802 -6.2179 0.0060 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -647.272606637 Eh
Zero-point correction 0.203957 Eh
Thermal correction to Energy 0.216772 Eh
Thermal correction to Enthalpy 0.217716 Eh
Thermal correction to Gibbs Free Energy 0.163914 Eh
Sum of electronic and zero-point Energies -647.068649 Eh
Sum of electronic and thermal Energies -647.055835 Eh
Sum of electronic and thermal Enthalpies -647.054890 Eh
Sum of electronic and thermal Free Energies -647.108692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0097 -92.4410 -81.8802 7.3702 0.0062 -0.0053

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