GENERAL INFO

Title: 000000916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 4 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: -767.262081073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0207 3.0773 -0.8341 4.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6896 -100.5170 -110.4446 0.9634 -34.4410 -0.7605

JOB |

Energies

Energy Value Units
SCF Done: -767.262076836 Eh
Zero-point correction 0.401305 Eh
Thermal correction to Energy 0.424062 Eh
Thermal correction to Enthalpy 0.425006 Eh
Thermal correction to Gibbs Free Energy 0.343095 Eh
Sum of electronic and zero-point Energies -766.860772 Eh
Sum of electronic and thermal Energies -766.838015 Eh
Sum of electronic and thermal Enthalpies -766.837070 Eh
Sum of electronic and thermal Free Energies -766.918981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9978 3.1765 -0.4623 4.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4250 -100.6866 -111.2021 5.9118 -34.3366 0.8333

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