GENERAL INFO

Title: 000079087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51659
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: -441.082873980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7240 -1.8739 -0.7302 2.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5972 -61.6280 -52.8040 -1.5132 -1.1089 -1.8010

JOB |

Energies

Energy Value Units
SCF Done: -441.082901416 Eh
Zero-point correction 0.187917 Eh
Thermal correction to Energy 0.199196 Eh
Thermal correction to Enthalpy 0.200140 Eh
Thermal correction to Gibbs Free Energy 0.149673 Eh
Sum of electronic and zero-point Energies -440.894985 Eh
Sum of electronic and thermal Energies -440.883706 Eh
Sum of electronic and thermal Enthalpies -440.882762 Eh
Sum of electronic and thermal Free Energies -440.933228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7270 -1.8097 0.8749 2.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5311 -61.3465 -53.1802 1.3580 -1.2282 2.5086

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