GENERAL INFO

Title: 000079313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -443.213633173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7994 0.0025 -0.1399 3.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8508 -58.2420 -62.0427 0.0071 3.7087 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -443.213634646 Eh
Zero-point correction 0.218792 Eh
Thermal correction to Energy 0.229681 Eh
Thermal correction to Enthalpy 0.230625 Eh
Thermal correction to Gibbs Free Energy 0.180824 Eh
Sum of electronic and zero-point Energies -442.994843 Eh
Sum of electronic and thermal Energies -442.983954 Eh
Sum of electronic and thermal Enthalpies -442.983009 Eh
Sum of electronic and thermal Free Energies -443.032810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8003 0.0003 0.1117 3.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5651 -58.2420 -61.9854 -0.0184 3.5574 0.0105

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