GENERAL INFO

Title: 000018984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1
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: -443.253158417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3132 4.3261 0.3801 4.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0373 -69.5752 -60.9187 -5.7991 -2.0323 -1.1333

JOB |

Energies

Energy Value Units
SCF Done: -443.253124700 Eh
Zero-point correction 0.219951 Eh
Thermal correction to Energy 0.231136 Eh
Thermal correction to Enthalpy 0.232080 Eh
Thermal correction to Gibbs Free Energy 0.181664 Eh
Sum of electronic and zero-point Energies -443.033174 Eh
Sum of electronic and thermal Energies -443.021989 Eh
Sum of electronic and thermal Enthalpies -443.021045 Eh
Sum of electronic and thermal Free Energies -443.071461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2896 -4.3438 0.0643 4.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0583 -70.0667 -60.7503 6.3288 1.4619 -0.1675

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