GENERAL INFO

Title: 000075634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -327.849988586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9580 0.8090 -0.0001 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5484 -44.9936 -43.1127 -12.7670 -0.0408 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -327.849987809 Eh
Zero-point correction 0.178985 Eh
Thermal correction to Energy 0.188671 Eh
Thermal correction to Enthalpy 0.189615 Eh
Thermal correction to Gibbs Free Energy 0.144153 Eh
Sum of electronic and zero-point Energies -327.671003 Eh
Sum of electronic and thermal Energies -327.661317 Eh
Sum of electronic and thermal Enthalpies -327.660373 Eh
Sum of electronic and thermal Free Energies -327.705835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9761 0.7870 0.0024 1.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0149 -45.5643 -43.1126 12.8675 0.0141 -0.0002

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