GENERAL INFO

Title: 000092468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 4
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: -879.740919049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0007 0.0004 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2122 -98.6637 -113.2616 -1.9580 9.3033 4.9999

JOB |

Energies

Energy Value Units
SCF Done: -879.740956214 Eh
Zero-point correction 0.328889 Eh
Thermal correction to Energy 0.351618 Eh
Thermal correction to Enthalpy 0.352563 Eh
Thermal correction to Gibbs Free Energy 0.274956 Eh
Sum of electronic and zero-point Energies -879.412067 Eh
Sum of electronic and thermal Energies -879.389338 Eh
Sum of electronic and thermal Enthalpies -879.388394 Eh
Sum of electronic and thermal Free Energies -879.466000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0007 0.0003 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3818 -98.1711 -113.5839 -1.4799 9.5782 4.0165

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