GENERAL INFO

Title: 000087888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -611.701689979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1917 3.3602 -1.0388 4.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6284 -74.8950 -80.4301 -7.4802 -2.0654 3.4086

JOB |

Energies

Energy Value Units
SCF Done: -611.701629777 Eh
Zero-point correction 0.244692 Eh
Thermal correction to Energy 0.259054 Eh
Thermal correction to Enthalpy 0.259998 Eh
Thermal correction to Gibbs Free Energy 0.201887 Eh
Sum of electronic and zero-point Energies -611.456938 Eh
Sum of electronic and thermal Energies -611.442576 Eh
Sum of electronic and thermal Enthalpies -611.441632 Eh
Sum of electronic and thermal Free Energies -611.499742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9224 3.5905 -1.0604 4.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3134 -76.2895 -80.7033 -8.5657 -1.8509 3.2446

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