GENERAL INFO

Title: 000068314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 1
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: -535.373642904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8728 0.3529 -0.0037 2.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5864 -69.1522 -75.8023 -0.1018 0.0093 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -535.373639032 Eh
Zero-point correction 0.218022 Eh
Thermal correction to Energy 0.230971 Eh
Thermal correction to Enthalpy 0.231915 Eh
Thermal correction to Gibbs Free Energy 0.177813 Eh
Sum of electronic and zero-point Energies -535.155617 Eh
Sum of electronic and thermal Energies -535.142668 Eh
Sum of electronic and thermal Enthalpies -535.141724 Eh
Sum of electronic and thermal Free Energies -535.195826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8746 -0.3379 0.0026 2.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7048 -69.1735 -75.8023 -0.0526 0.0045 0.0044

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