GENERAL INFO

Title: 000139639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -557.626448896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2357 -1.7213 0.8018 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4525 -75.9191 -75.4633 2.7702 -1.5031 0.6702

JOB |

Energies

Energy Value Units
SCF Done: -557.626445391 Eh
Zero-point correction 0.248963 Eh
Thermal correction to Energy 0.263926 Eh
Thermal correction to Enthalpy 0.264870 Eh
Thermal correction to Gibbs Free Energy 0.205662 Eh
Sum of electronic and zero-point Energies -557.377482 Eh
Sum of electronic and thermal Energies -557.362520 Eh
Sum of electronic and thermal Enthalpies -557.361575 Eh
Sum of electronic and thermal Free Energies -557.420783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1968 1.8720 0.6558 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9752 -76.1389 -75.3768 2.3583 1.3622 -0.6786

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