GENERAL INFO

Title: 000096415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64312
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: -365.878203662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8957 -0.5916 -0.1563 1.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8336 -48.3385 -51.4951 2.2762 -0.0414 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -365.878188256 Eh
Zero-point correction 0.181985 Eh
Thermal correction to Energy 0.192609 Eh
Thermal correction to Enthalpy 0.193553 Eh
Thermal correction to Gibbs Free Energy 0.145147 Eh
Sum of electronic and zero-point Energies -365.696203 Eh
Sum of electronic and thermal Energies -365.685580 Eh
Sum of electronic and thermal Enthalpies -365.684635 Eh
Sum of electronic and thermal Free Energies -365.733041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 0.5574 0.1984 1.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7929 -49.3647 -50.5671 1.8405 1.2973 1.3987

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