GENERAL INFO

Title: 000193411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116028
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: -441.082884910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0513 -0.0855 1.3400 1.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5532 -58.5695 -59.0571 -2.7604 1.6742 -1.5941

JOB |

Energies

Energy Value Units
SCF Done: -441.082825505 Eh
Zero-point correction 0.187845 Eh
Thermal correction to Energy 0.199001 Eh
Thermal correction to Enthalpy 0.199945 Eh
Thermal correction to Gibbs Free Energy 0.150628 Eh
Sum of electronic and zero-point Energies -440.894981 Eh
Sum of electronic and thermal Energies -440.883825 Eh
Sum of electronic and thermal Enthalpies -440.882880 Eh
Sum of electronic and thermal Free Energies -440.932198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9901 -0.0217 1.3881 1.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3780 -58.8541 -58.9948 -2.5458 1.4337 -1.4682

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