GENERAL INFO

Title: 000018402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -480.350827281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6598 0.6368 -2.5603 2.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3528 -62.5951 -62.9226 -3.6639 10.9250 -1.1344

JOB |

Energies

Energy Value Units
SCF Done: -480.350783873 Eh
Zero-point correction 0.215682 Eh
Thermal correction to Energy 0.228340 Eh
Thermal correction to Enthalpy 0.229284 Eh
Thermal correction to Gibbs Free Energy 0.175918 Eh
Sum of electronic and zero-point Energies -480.135102 Eh
Sum of electronic and thermal Energies -480.122444 Eh
Sum of electronic and thermal Enthalpies -480.121500 Eh
Sum of electronic and thermal Free Energies -480.174866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5750 0.7990 2.5348 2.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6815 -62.5672 -63.7909 4.3396 10.6494 0.8234

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