GENERAL INFO

Title: 000297613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O
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: -459.182409516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4690 1.8238 4.2792 4.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1038 -60.9954 -62.6672 3.9182 9.4526 -1.3520

JOB |

Energies

Energy Value Units
SCF Done: -459.182540894 Eh
Zero-point correction 0.208117 Eh
Thermal correction to Energy 0.218229 Eh
Thermal correction to Enthalpy 0.219173 Eh
Thermal correction to Gibbs Free Energy 0.172671 Eh
Sum of electronic and zero-point Energies -458.974424 Eh
Sum of electronic and thermal Energies -458.964312 Eh
Sum of electronic and thermal Enthalpies -458.963368 Eh
Sum of electronic and thermal Free Energies -459.009870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2794 2.5006 3.9882 4.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3718 -61.8102 -63.1686 5.4786 8.9377 -2.1294

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