GENERAL INFO

Title: 000120846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.309327364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7834 1.3269 0.2061 1.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6850 -71.1837 -71.0496 3.7206 -0.9143 2.5729

JOB |

Energies

Energy Value Units
SCF Done: -519.309328933 Eh
Zero-point correction 0.228780 Eh
Thermal correction to Energy 0.241525 Eh
Thermal correction to Enthalpy 0.242469 Eh
Thermal correction to Gibbs Free Energy 0.188425 Eh
Sum of electronic and zero-point Energies -519.080549 Eh
Sum of electronic and thermal Energies -519.067804 Eh
Sum of electronic and thermal Enthalpies -519.066860 Eh
Sum of electronic and thermal Free Energies -519.120904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7670 1.3454 -0.1333 1.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2424 -70.0819 -72.3234 3.0783 -1.6087 2.4074

Report data Creative Commons License
This HTML file Creative Commons License