GENERAL INFO

Title: 000286644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.387146679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7257 -0.8453 1.4759 1.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6663 -69.4709 -69.9254 -1.9400 3.5241 2.3644

JOB |

Energies

Energy Value Units
SCF Done: -518.387146328 Eh
Zero-point correction 0.224274 Eh
Thermal correction to Energy 0.235813 Eh
Thermal correction to Enthalpy 0.236757 Eh
Thermal correction to Gibbs Free Energy 0.186603 Eh
Sum of electronic and zero-point Energies -518.162873 Eh
Sum of electronic and thermal Energies -518.151333 Eh
Sum of electronic and thermal Enthalpies -518.150389 Eh
Sum of electronic and thermal Free Energies -518.200544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6764 0.8456 -1.4988 1.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4900 -69.4676 -70.2437 1.5735 -3.4063 2.4941

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