GENERAL INFO

Title: 000299634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O2
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: -534.366712003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0062 0.9902 -0.9910 4.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6800 -67.1786 -66.5353 0.9247 7.1400 1.4748

JOB |

Energies

Energy Value Units
SCF Done: -534.366698398 Eh
Zero-point correction 0.207790 Eh
Thermal correction to Energy 0.221548 Eh
Thermal correction to Enthalpy 0.222492 Eh
Thermal correction to Gibbs Free Energy 0.166619 Eh
Sum of electronic and zero-point Energies -534.158908 Eh
Sum of electronic and thermal Energies -534.145151 Eh
Sum of electronic and thermal Enthalpies -534.144207 Eh
Sum of electronic and thermal Free Energies -534.200080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9886 -1.4261 0.2638 4.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4764 -67.7426 -66.8794 -5.4781 -0.4627 1.0410

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