GENERAL INFO

Title: 000272123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
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: -442.027726164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4968 2.9869 -0.1022 6.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3088 -61.7006 -61.3966 -4.7042 -1.5793 1.2591

JOB |

Energies

Energy Value Units
SCF Done: -442.027715320 Eh
Zero-point correction 0.196411 Eh
Thermal correction to Energy 0.207159 Eh
Thermal correction to Enthalpy 0.208104 Eh
Thermal correction to Gibbs Free Energy 0.160113 Eh
Sum of electronic and zero-point Energies -441.831305 Eh
Sum of electronic and thermal Energies -441.820556 Eh
Sum of electronic and thermal Enthalpies -441.819612 Eh
Sum of electronic and thermal Free Energies -441.867602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5131 -2.9357 0.3663 6.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6502 -61.7909 -61.4966 5.1114 1.2070 1.4825

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