GENERAL INFO

Title: 000277954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.258375003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7407 3.9276 0.3300 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3210 -69.3631 -60.3119 10.3041 -1.8340 -0.3148

JOB |

Energies

Energy Value Units
SCF Done: -443.258405747 Eh
Zero-point correction 0.220905 Eh
Thermal correction to Energy 0.231600 Eh
Thermal correction to Enthalpy 0.232545 Eh
Thermal correction to Gibbs Free Energy 0.184133 Eh
Sum of electronic and zero-point Energies -443.037500 Eh
Sum of electronic and thermal Energies -443.026805 Eh
Sum of electronic and thermal Enthalpies -443.025861 Eh
Sum of electronic and thermal Free Energies -443.074273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6885 -3.9097 0.7301 4.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4405 -69.6009 -60.4031 10.6265 0.7915 1.3238

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