GENERAL INFO

Title: 000030877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20543
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: -647.353617932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7010 2.9418 0.0195 6.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1022 -75.4406 -86.9864 -7.2822 4.7557 5.6397

JOB |

Energies

Energy Value Units
SCF Done: -647.353611453 Eh
Zero-point correction 0.205928 Eh
Thermal correction to Energy 0.219219 Eh
Thermal correction to Enthalpy 0.220163 Eh
Thermal correction to Gibbs Free Energy 0.165810 Eh
Sum of electronic and zero-point Energies -647.147684 Eh
Sum of electronic and thermal Energies -647.134392 Eh
Sum of electronic and thermal Enthalpies -647.133448 Eh
Sum of electronic and thermal Free Energies -647.187802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6829 -2.9764 0.0229 6.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5177 -75.5964 -87.1734 7.3144 -4.7489 5.3490

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