GENERAL INFO

Title: 000086499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -519.535035281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6098 -1.8656 -1.2348 2.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9351 -65.3765 -67.3995 7.2430 5.7805 -2.1017

JOB |

Energies

Energy Value Units
SCF Done: -519.535024756 Eh
Zero-point correction 0.243944 Eh
Thermal correction to Energy 0.257068 Eh
Thermal correction to Enthalpy 0.258013 Eh
Thermal correction to Gibbs Free Energy 0.204655 Eh
Sum of electronic and zero-point Energies -519.291081 Eh
Sum of electronic and thermal Energies -519.277956 Eh
Sum of electronic and thermal Enthalpies -519.277012 Eh
Sum of electronic and thermal Free Energies -519.330370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5204 -2.0768 0.8917 2.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6304 -65.3767 -66.6738 -7.4025 4.5962 2.1404

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