GENERAL INFO

Title: 000076973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48373
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: -441.062704658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1690 1.1541 -1.2773 1.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1530 -60.3243 -55.0456 3.2456 1.3994 -0.1444

JOB |

Energies

Energy Value Units
SCF Done: -441.062723879 Eh
Zero-point correction 0.187618 Eh
Thermal correction to Energy 0.199271 Eh
Thermal correction to Enthalpy 0.200215 Eh
Thermal correction to Gibbs Free Energy 0.148374 Eh
Sum of electronic and zero-point Energies -440.875106 Eh
Sum of electronic and thermal Energies -440.863453 Eh
Sum of electronic and thermal Enthalpies -440.862509 Eh
Sum of electronic and thermal Free Energies -440.914350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1612 -1.3518 1.0670 1.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0995 -60.1328 -55.2544 -2.9922 -1.7807 -1.0511

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