GENERAL INFO

Title: 000272549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171146
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: -534.361094079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2876 2.0959 1.1682 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0685 -64.4284 -66.4689 4.3387 1.8027 3.6871

JOB |

Energies

Energy Value Units
SCF Done: -534.361050570 Eh
Zero-point correction 0.210536 Eh
Thermal correction to Energy 0.222811 Eh
Thermal correction to Enthalpy 0.223756 Eh
Thermal correction to Gibbs Free Energy 0.172325 Eh
Sum of electronic and zero-point Energies -534.150514 Eh
Sum of electronic and thermal Energies -534.138239 Eh
Sum of electronic and thermal Enthalpies -534.137295 Eh
Sum of electronic and thermal Free Energies -534.188726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3266 1.9330 -1.3568 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9624 -64.4893 -66.4346 -4.1298 2.6579 -3.5671

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