GENERAL INFO

Title: 000182770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113768
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: -592.098629271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0614 1.4352 -2.7190 3.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9336 -78.7083 -80.0207 -17.0315 -9.4458 -2.4567

JOB |

Energies

Energy Value Units
SCF Done: -592.098625746 Eh
Zero-point correction 0.188677 Eh
Thermal correction to Energy 0.201405 Eh
Thermal correction to Enthalpy 0.202349 Eh
Thermal correction to Gibbs Free Energy 0.149126 Eh
Sum of electronic and zero-point Energies -591.909949 Eh
Sum of electronic and thermal Energies -591.897221 Eh
Sum of electronic and thermal Enthalpies -591.896277 Eh
Sum of electronic and thermal Free Energies -591.949500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0569 0.2886 3.0613 3.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4133 -81.3137 -78.9711 19.2459 -2.0610 1.4735

Report data Creative Commons License
This HTML file Creative Commons License