GENERAL INFO

Title: 000021236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.079634147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0287 -0.4112 0.3334 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4520 -46.7613 -59.4649 -1.4657 -0.9102 0.8516

JOB |

Energies

Energy Value Units
SCF Done: -441.079644865 Eh
Zero-point correction 0.188083 Eh
Thermal correction to Energy 0.199445 Eh
Thermal correction to Enthalpy 0.200389 Eh
Thermal correction to Gibbs Free Energy 0.150008 Eh
Sum of electronic and zero-point Energies -440.891562 Eh
Sum of electronic and thermal Energies -440.880200 Eh
Sum of electronic and thermal Enthalpies -440.879255 Eh
Sum of electronic and thermal Free Energies -440.929637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0192 -0.4434 -0.3504 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7830 -46.6791 -59.5126 1.0629 -0.8861 -0.4434

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