GENERAL INFO

Title: 000149763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.372741828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6053 -2.5915 -0.7222 4.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9414 -71.7621 -80.5387 -10.8554 -3.0901 0.8782

JOB |

Energies

Energy Value Units
SCF Done: -573.372717043 Eh
Zero-point correction 0.221757 Eh
Thermal correction to Energy 0.235218 Eh
Thermal correction to Enthalpy 0.236162 Eh
Thermal correction to Gibbs Free Energy 0.180402 Eh
Sum of electronic and zero-point Energies -573.150960 Eh
Sum of electronic and thermal Energies -573.137499 Eh
Sum of electronic and thermal Enthalpies -573.136555 Eh
Sum of electronic and thermal Free Energies -573.192315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5934 2.7066 0.0004 4.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2417 -72.0788 -80.4647 -11.6461 0.0180 -0.0014

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