GENERAL INFO

Title: 000082735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52096
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: -443.125791396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2522 -0.8527 -0.0077 2.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7070 -60.3410 -61.4933 4.6429 -3.8304 1.6042

JOB |

Energies

Energy Value Units
SCF Done: -443.125786498 Eh
Zero-point correction 0.214671 Eh
Thermal correction to Energy 0.227041 Eh
Thermal correction to Enthalpy 0.227985 Eh
Thermal correction to Gibbs Free Energy 0.175185 Eh
Sum of electronic and zero-point Energies -442.911115 Eh
Sum of electronic and thermal Energies -442.898746 Eh
Sum of electronic and thermal Enthalpies -442.897801 Eh
Sum of electronic and thermal Free Energies -442.950602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2740 -0.7894 -0.0753 2.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0765 -59.9306 -61.7947 -4.2578 -4.1636 -1.5941

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