GENERAL INFO

Title: 000061265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44938
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: -365.947860422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1780 2.5823 -2.3056 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8830 -50.2029 -50.4963 7.6020 -3.4811 1.0513

JOB |

Energies

Energy Value Units
SCF Done: -365.947842285 Eh
Zero-point correction 0.184199 Eh
Thermal correction to Energy 0.194552 Eh
Thermal correction to Enthalpy 0.195496 Eh
Thermal correction to Gibbs Free Energy 0.147159 Eh
Sum of electronic and zero-point Energies -365.763643 Eh
Sum of electronic and thermal Energies -365.753291 Eh
Sum of electronic and thermal Enthalpies -365.752346 Eh
Sum of electronic and thermal Free Energies -365.800683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0957 2.7101 2.2342 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8701 -50.3762 -50.9000 -7.8957 -3.3748 -1.5936

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