GENERAL INFO

Title: 000038131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -441.986710885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7828 0.1837 -0.0626 1.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6883 -60.4345 -61.4287 -1.7793 0.9880 -0.9087

JOB |

Energies

Energy Value Units
SCF Done: -441.986759339 Eh
Zero-point correction 0.195548 Eh
Thermal correction to Energy 0.206049 Eh
Thermal correction to Enthalpy 0.206994 Eh
Thermal correction to Gibbs Free Energy 0.158766 Eh
Sum of electronic and zero-point Energies -441.791211 Eh
Sum of electronic and thermal Energies -441.780710 Eh
Sum of electronic and thermal Enthalpies -441.779766 Eh
Sum of electronic and thermal Free Energies -441.827993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7912 0.0615 -0.0522 1.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4203 -59.5735 -61.9593 2.3004 0.0927 0.1666

Report data Creative Commons License
This HTML file Creative Commons License