GENERAL INFO

Title: 000102255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82120
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: -443.184523973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3863 0.1588 0.0581 1.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2710 -56.4572 -62.7808 2.2234 1.9750 0.7557

JOB |

Energies

Energy Value Units
SCF Done: -443.184525990 Eh
Zero-point correction 0.218514 Eh
Thermal correction to Energy 0.229391 Eh
Thermal correction to Enthalpy 0.230335 Eh
Thermal correction to Gibbs Free Energy 0.182331 Eh
Sum of electronic and zero-point Energies -442.966012 Eh
Sum of electronic and thermal Energies -442.955135 Eh
Sum of electronic and thermal Enthalpies -442.954191 Eh
Sum of electronic and thermal Free Energies -443.002195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3820 -0.1944 0.0467 1.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1818 -56.5422 -62.7884 2.5411 -1.9758 -0.5955

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