GENERAL INFO

Title: 000081612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -610.516114049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1576 -3.3786 -0.0003 4.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7411 -71.6731 -77.6127 -9.2984 -0.0095 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -610.516109570 Eh
Zero-point correction 0.220772 Eh
Thermal correction to Energy 0.234847 Eh
Thermal correction to Enthalpy 0.235791 Eh
Thermal correction to Gibbs Free Energy 0.179548 Eh
Sum of electronic and zero-point Energies -610.295337 Eh
Sum of electronic and thermal Energies -610.281263 Eh
Sum of electronic and thermal Enthalpies -610.280319 Eh
Sum of electronic and thermal Free Energies -610.336562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2016 3.3501 0.0037 4.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9640 -72.2897 -77.6127 9.5093 0.0147 -0.0102

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