GENERAL INFO

Title: 000095853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -556.477173358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0332 0.7591 -0.3615 4.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3306 -88.2440 -70.8357 -2.4209 0.0089 0.7508

JOB |

Energies

Energy Value Units
SCF Done: -556.477165934 Eh
Zero-point correction 0.228871 Eh
Thermal correction to Energy 0.241624 Eh
Thermal correction to Enthalpy 0.242568 Eh
Thermal correction to Gibbs Free Energy 0.189813 Eh
Sum of electronic and zero-point Energies -556.248295 Eh
Sum of electronic and thermal Energies -556.235542 Eh
Sum of electronic and thermal Enthalpies -556.234598 Eh
Sum of electronic and thermal Free Energies -556.287353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0447 -0.7229 -0.3021 4.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1527 -88.3311 -70.8038 -2.2027 -0.0829 -0.4319

Report data Creative Commons License
This HTML file Creative Commons License