GENERAL INFO

Title: 000047915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30816
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: -610.429880060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0015 0.4895 0.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1943 -76.6405 -76.9145 -0.1961 -0.0018 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -610.429851405 Eh
Zero-point correction 0.224241 Eh
Thermal correction to Energy 0.236143 Eh
Thermal correction to Enthalpy 0.237087 Eh
Thermal correction to Gibbs Free Energy 0.186551 Eh
Sum of electronic and zero-point Energies -610.205610 Eh
Sum of electronic and thermal Energies -610.193709 Eh
Sum of electronic and thermal Enthalpies -610.192765 Eh
Sum of electronic and thermal Free Energies -610.243300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0007 0.4895 0.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1901 -76.6445 -76.8726 -0.1480 -0.0010 0.0000

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