GENERAL INFO

Title: 000095078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61274
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: -443.264839799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0659 0.9266 3.7051 3.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4941 -61.8174 -63.6175 -0.7184 -11.8047 -0.7972

JOB |

Energies

Energy Value Units
SCF Done: -443.264889437 Eh
Zero-point correction 0.221407 Eh
Thermal correction to Energy 0.231770 Eh
Thermal correction to Enthalpy 0.232714 Eh
Thermal correction to Gibbs Free Energy 0.184790 Eh
Sum of electronic and zero-point Energies -443.043483 Eh
Sum of electronic and thermal Energies -443.033119 Eh
Sum of electronic and thermal Enthalpies -443.032175 Eh
Sum of electronic and thermal Free Energies -443.080100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0520 -0.2147 -3.8133 3.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6806 -61.5368 -63.8152 -1.5972 11.7375 -0.8877

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