GENERAL INFO

Title: 000086905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 3
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: -803.488932002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5777 -0.2417 0.1222 1.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1613 -107.8373 -112.1205 -6.1129 -2.5782 1.9996

JOB |

Energies

Energy Value Units
SCF Done: -803.489008477 Eh
Zero-point correction 0.310978 Eh
Thermal correction to Energy 0.329710 Eh
Thermal correction to Enthalpy 0.330654 Eh
Thermal correction to Gibbs Free Energy 0.263354 Eh
Sum of electronic and zero-point Energies -803.178031 Eh
Sum of electronic and thermal Energies -803.159299 Eh
Sum of electronic and thermal Enthalpies -803.158355 Eh
Sum of electronic and thermal Free Energies -803.225654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5632 0.3287 0.1182 1.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5545 -108.3027 -112.5868 -6.2997 1.7723 -1.2440

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