GENERAL INFO

Title: 000150934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.004761791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 -3.2458 -0.5093 3.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6438 -71.7897 -71.4023 5.9750 2.1606 -2.0921

JOB |

Energies

Energy Value Units
SCF Done: -554.004741064 Eh
Zero-point correction 0.181496 Eh
Thermal correction to Energy 0.194094 Eh
Thermal correction to Enthalpy 0.195038 Eh
Thermal correction to Gibbs Free Energy 0.141913 Eh
Sum of electronic and zero-point Energies -553.823245 Eh
Sum of electronic and thermal Energies -553.810647 Eh
Sum of electronic and thermal Enthalpies -553.809703 Eh
Sum of electronic and thermal Free Energies -553.862828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9622 -2.5963 2.0440 3.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2019 -73.8959 -70.0074 4.9333 -2.8995 0.7288

Report data Creative Commons License
This HTML file Creative Commons License