GENERAL INFO

Title: 000020603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -557.387167392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5713 -0.6798 0.8657 2.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7434 -68.7248 -82.5021 -2.7804 1.1831 0.6455

JOB |

Energies

Energy Value Units
SCF Done: -557.387179267 Eh
Zero-point correction 0.236816 Eh
Thermal correction to Energy 0.249013 Eh
Thermal correction to Enthalpy 0.249957 Eh
Thermal correction to Gibbs Free Energy 0.198844 Eh
Sum of electronic and zero-point Energies -557.150363 Eh
Sum of electronic and thermal Energies -557.138166 Eh
Sum of electronic and thermal Enthalpies -557.137222 Eh
Sum of electronic and thermal Free Energies -557.188335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5493 -0.7417 0.8794 2.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5513 -68.5766 -82.5293 -2.1669 1.1657 0.2180

Report data Creative Commons License
This HTML file Creative Commons License