GENERAL INFO

Title: 000110862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88804
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: -365.909429418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3447 1.5210 1.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2274 -57.0352 -48.3059 -0.0005 0.0000 2.0109

JOB |

Energies

Energy Value Units
SCF Done: -365.909419323 Eh
Zero-point correction 0.185874 Eh
Thermal correction to Energy 0.194585 Eh
Thermal correction to Enthalpy 0.195529 Eh
Thermal correction to Gibbs Free Energy 0.153276 Eh
Sum of electronic and zero-point Energies -365.723546 Eh
Sum of electronic and thermal Energies -365.714834 Eh
Sum of electronic and thermal Enthalpies -365.713890 Eh
Sum of electronic and thermal Free Energies -365.756143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3826 -1.5120 1.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2272 -56.9065 -48.4096 0.0000 0.0000 -2.2724

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