GENERAL INFO

Title: 000299199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188257
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: -534.447328930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 0.0229 5.7101 5.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3451 -68.7278 -74.8991 -8.2053 0.0069 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -534.447359950 Eh
Zero-point correction 0.210758 Eh
Thermal correction to Energy 0.223839 Eh
Thermal correction to Enthalpy 0.224783 Eh
Thermal correction to Gibbs Free Energy 0.171584 Eh
Sum of electronic and zero-point Energies -534.236602 Eh
Sum of electronic and thermal Energies -534.223521 Eh
Sum of electronic and thermal Enthalpies -534.222577 Eh
Sum of electronic and thermal Free Energies -534.275776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -0.0300 -5.7098 5.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3562 -58.7166 -75.9197 -11.8799 0.0116 -0.0372

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