GENERAL INFO

Title: 000278541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO
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: -365.900885439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5802 2.9629 0.4941 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5491 -49.8912 -50.3232 -7.6219 -0.8996 0.3743

JOB |

Energies

Energy Value Units
SCF Done: -365.900885437 Eh
Zero-point correction 0.182707 Eh
Thermal correction to Energy 0.193057 Eh
Thermal correction to Enthalpy 0.194001 Eh
Thermal correction to Gibbs Free Energy 0.146156 Eh
Sum of electronic and zero-point Energies -365.718179 Eh
Sum of electronic and thermal Energies -365.707829 Eh
Sum of electronic and thermal Enthalpies -365.706885 Eh
Sum of electronic and thermal Free Energies -365.754730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5004 3.0829 0.2864 4.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8861 -49.9197 -50.5245 7.5422 0.7811 -0.9145

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