GENERAL INFO

Title: 000232995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO2
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: -558.858311130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0478 0.4825 -2.2335 2.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1548 -66.5450 -76.3721 5.1538 -9.2958 -5.6360

JOB |

Energies

Energy Value Units
SCF Done: -558.858297344 Eh
Zero-point correction 0.271761 Eh
Thermal correction to Energy 0.287296 Eh
Thermal correction to Enthalpy 0.288240 Eh
Thermal correction to Gibbs Free Energy 0.226802 Eh
Sum of electronic and zero-point Energies -558.586537 Eh
Sum of electronic and thermal Energies -558.571001 Eh
Sum of electronic and thermal Enthalpies -558.570057 Eh
Sum of electronic and thermal Free Energies -558.631495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0405 -0.4724 -2.2392 2.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4374 -66.1696 -76.8676 4.9075 9.3850 5.7509

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