GENERAL INFO

Title: 000147114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.888657185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2906 -0.9280 1.7986 2.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8574 -56.8187 -49.9757 -0.1494 0.7827 -1.0580

JOB |

Energies

Energy Value Units
SCF Done: -365.888683791 Eh
Zero-point correction 0.187917 Eh
Thermal correction to Energy 0.195910 Eh
Thermal correction to Enthalpy 0.196855 Eh
Thermal correction to Gibbs Free Energy 0.156107 Eh
Sum of electronic and zero-point Energies -365.700767 Eh
Sum of electronic and thermal Energies -365.692773 Eh
Sum of electronic and thermal Enthalpies -365.691829 Eh
Sum of electronic and thermal Free Energies -365.732577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 -0.8245 1.8465 2.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8641 -56.7964 -50.0295 -0.3070 0.7850 -0.7870

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