GENERAL INFO

Title: 000077015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 3
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: -668.436882100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2823 -5.9142 0.7589 5.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1624 -82.6316 -85.5181 -3.8796 -0.0218 -0.8745

JOB |

Energies

Energy Value Units
SCF Done: -668.436894727 Eh
Zero-point correction 0.215023 Eh
Thermal correction to Energy 0.228812 Eh
Thermal correction to Enthalpy 0.229756 Eh
Thermal correction to Gibbs Free Energy 0.174349 Eh
Sum of electronic and zero-point Energies -668.221872 Eh
Sum of electronic and thermal Energies -668.208083 Eh
Sum of electronic and thermal Enthalpies -668.207139 Eh
Sum of electronic and thermal Free Energies -668.262546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3367 5.9598 0.0041 5.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1721 -81.9196 -85.7021 -3.5924 -0.0362 0.0277

Report data Creative Commons License
This HTML file Creative Commons License