GENERAL INFO

Title: 000012973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10388
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: -365.934444090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3112 3.8594 -0.0041 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2379 -54.3653 -50.0864 1.7682 0.0054 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -365.934443587 Eh
Zero-point correction 0.183324 Eh
Thermal correction to Energy 0.193938 Eh
Thermal correction to Enthalpy 0.194883 Eh
Thermal correction to Gibbs Free Energy 0.146518 Eh
Sum of electronic and zero-point Energies -365.751119 Eh
Sum of electronic and thermal Energies -365.740505 Eh
Sum of electronic and thermal Enthalpies -365.739561 Eh
Sum of electronic and thermal Free Energies -365.787926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3031 3.8622 0.0022 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2232 -54.7904 -50.0864 1.7494 0.0031 -0.0070

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