GENERAL INFO

Title: 000080573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -648.524608340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1065 4.9244 -0.0038 5.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6078 -80.1920 -86.1023 15.1202 -0.0131 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -648.524605010 Eh
Zero-point correction 0.227235 Eh
Thermal correction to Energy 0.241128 Eh
Thermal correction to Enthalpy 0.242072 Eh
Thermal correction to Gibbs Free Energy 0.187201 Eh
Sum of electronic and zero-point Energies -648.297370 Eh
Sum of electronic and thermal Energies -648.283477 Eh
Sum of electronic and thermal Enthalpies -648.282533 Eh
Sum of electronic and thermal Free Energies -648.337404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9734 5.0059 -0.0008 5.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1453 -80.7089 -86.1027 15.4502 -0.0057 -0.0077

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