GENERAL INFO

Title: 000072805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -882.055915583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6503 -95.6796 -113.9217 -0.0153 -0.0002 0.8326

JOB |

Energies

Energy Value Units
SCF Done: -882.055923368 Eh
Zero-point correction 0.383549 Eh
Thermal correction to Energy 0.404034 Eh
Thermal correction to Enthalpy 0.404978 Eh
Thermal correction to Gibbs Free Energy 0.333366 Eh
Sum of electronic and zero-point Energies -881.672374 Eh
Sum of electronic and thermal Energies -881.651890 Eh
Sum of electronic and thermal Enthalpies -881.650946 Eh
Sum of electronic and thermal Free Energies -881.722557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7039 -84.6507 -113.8972 0.0047 -1.0676 0.0000

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