GENERAL INFO

Title: 000084488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 2
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: -592.077146588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7825 -2.1452 -3.0119 3.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2533 -69.1964 -81.4927 5.9233 -2.9447 -6.2639

JOB |

Energies

Energy Value Units
SCF Done: -592.077145021 Eh
Zero-point correction 0.188607 Eh
Thermal correction to Energy 0.201300 Eh
Thermal correction to Enthalpy 0.202244 Eh
Thermal correction to Gibbs Free Energy 0.148361 Eh
Sum of electronic and zero-point Energies -591.888538 Eh
Sum of electronic and thermal Energies -591.875845 Eh
Sum of electronic and thermal Enthalpies -591.874901 Eh
Sum of electronic and thermal Free Energies -591.928784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7406 -2.3656 2.8532 3.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9945 -69.8382 -79.4753 -5.6604 -4.0938 7.3069

Report data Creative Commons License
This HTML file Creative Commons License