GENERAL INFO

Title: 000096197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -518.107584741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9291 0.4026 0.0229 1.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9658 -63.5396 -75.5572 2.0637 1.3406 1.2924

JOB |

Energies

Energy Value Units
SCF Done: -518.107591782 Eh
Zero-point correction 0.206146 Eh
Thermal correction to Energy 0.218558 Eh
Thermal correction to Enthalpy 0.219502 Eh
Thermal correction to Gibbs Free Energy 0.165929 Eh
Sum of electronic and zero-point Energies -517.901446 Eh
Sum of electronic and thermal Energies -517.889034 Eh
Sum of electronic and thermal Enthalpies -517.888089 Eh
Sum of electronic and thermal Free Energies -517.941663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9283 0.4008 0.0531 1.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8841 -63.4193 -75.7567 -2.1989 0.8093 0.2013

Report data Creative Commons License
This HTML file Creative Commons License