GENERAL INFO

Title: 000087183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 4
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: -973.145305174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8600 -0.3647 -2.9374 3.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1697 -104.4979 -118.9961 2.7718 -2.9311 3.1556

JOB |

Energies

Energy Value Units
SCF Done: -973.145275211 Eh
Zero-point correction 0.278102 Eh
Thermal correction to Energy 0.296163 Eh
Thermal correction to Enthalpy 0.297107 Eh
Thermal correction to Gibbs Free Energy 0.228350 Eh
Sum of electronic and zero-point Energies -972.867173 Eh
Sum of electronic and thermal Energies -972.849112 Eh
Sum of electronic and thermal Enthalpies -972.848168 Eh
Sum of electronic and thermal Free Energies -972.916926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6038 0.4128 2.9941 3.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0086 -106.8457 -116.5502 -1.7455 -2.8435 -6.3386

Report data Creative Commons License
This HTML file Creative Commons License