GENERAL INFO

Title: 000039133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -933.874456266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1632 -1.9073 3.9087 4.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6649 -119.7677 -117.4542 2.0789 -8.4076 3.0085

JOB |

Energies

Energy Value Units
SCF Done: -933.874430890 Eh
Zero-point correction 0.249110 Eh
Thermal correction to Energy 0.266736 Eh
Thermal correction to Enthalpy 0.267680 Eh
Thermal correction to Gibbs Free Energy 0.201649 Eh
Sum of electronic and zero-point Energies -933.625321 Eh
Sum of electronic and thermal Energies -933.607695 Eh
Sum of electronic and thermal Enthalpies -933.606751 Eh
Sum of electronic and thermal Free Energies -933.672782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9939 -3.9288 -2.0470 4.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3239 -119.7142 -115.8007 -7.8544 0.3592 0.3871

Report data Creative Commons License
This HTML file Creative Commons License