GENERAL INFO

Title: 000137890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70648
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: -518.120067735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4110 -3.3641 -0.6729 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6671 -71.3377 -74.8782 -4.7585 -2.5946 -1.1575

JOB |

Energies

Energy Value Units
SCF Done: -518.120033872 Eh
Zero-point correction 0.206530 Eh
Thermal correction to Energy 0.218432 Eh
Thermal correction to Enthalpy 0.219377 Eh
Thermal correction to Gibbs Free Energy 0.167967 Eh
Sum of electronic and zero-point Energies -517.913503 Eh
Sum of electronic and thermal Energies -517.901602 Eh
Sum of electronic and thermal Enthalpies -517.900657 Eh
Sum of electronic and thermal Free Energies -517.952067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3693 3.2647 1.1083 3.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0002 -70.9121 -75.7121 3.9805 2.1487 -1.4478

Report data Creative Commons License
This HTML file Creative Commons License