GENERAL INFO

Title: 000152793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -639.506528434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6101 -3.5888 -1.5947 3.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4545 -97.9593 -96.0093 -2.3485 -0.3899 -3.6188

JOB |

Energies

Energy Value Units
SCF Done: -639.506520200 Eh
Zero-point correction 0.360270 Eh
Thermal correction to Energy 0.377795 Eh
Thermal correction to Enthalpy 0.378739 Eh
Thermal correction to Gibbs Free Energy 0.313542 Eh
Sum of electronic and zero-point Energies -639.146250 Eh
Sum of electronic and thermal Energies -639.128725 Eh
Sum of electronic and thermal Enthalpies -639.127781 Eh
Sum of electronic and thermal Free Energies -639.192979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7429 3.4912 1.7480 3.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3589 -98.1265 -96.4227 1.7806 0.2531 -3.8830

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