GENERAL INFO

Title: 000013632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9880
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: -443.241476925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2123 -1.6593 -3.1003 4.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7813 -61.3291 -63.0307 -5.8695 -4.3913 -3.0008

JOB |

Energies

Energy Value Units
SCF Done: -443.241453036 Eh
Zero-point correction 0.222308 Eh
Thermal correction to Energy 0.232153 Eh
Thermal correction to Enthalpy 0.233097 Eh
Thermal correction to Gibbs Free Energy 0.187882 Eh
Sum of electronic and zero-point Energies -443.019145 Eh
Sum of electronic and thermal Energies -443.009300 Eh
Sum of electronic and thermal Enthalpies -443.008356 Eh
Sum of electronic and thermal Free Energies -443.053571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6629 2.6608 -3.1213 4.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1117 -68.2443 -63.2006 -2.5503 1.6154 5.3414

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