GENERAL INFO

Title: 000118950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89343
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: -535.354128316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0431 1.6858 0.1322 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2861 -74.8993 -72.7142 -1.0837 2.0596 0.3737

JOB |

Energies

Energy Value Units
SCF Done: -535.354108693 Eh
Zero-point correction 0.216859 Eh
Thermal correction to Energy 0.229611 Eh
Thermal correction to Enthalpy 0.230555 Eh
Thermal correction to Gibbs Free Energy 0.176974 Eh
Sum of electronic and zero-point Energies -535.137250 Eh
Sum of electronic and thermal Energies -535.124498 Eh
Sum of electronic and thermal Enthalpies -535.123553 Eh
Sum of electronic and thermal Free Energies -535.177134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 -1.6897 -0.0335 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2872 -75.0490 -72.7280 0.8244 -2.1800 0.6138

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