GENERAL INFO

Title: 000006698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 N 2 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: -1217.56894531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0649 2.3233 1.0389 3.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0872 -132.8059 -156.5003 -21.8197 -0.4128 -2.2236

JOB |

Energies

Energy Value Units
SCF Done: -1217.56895473 Eh
Zero-point correction 0.303044 Eh
Thermal correction to Energy 0.324130 Eh
Thermal correction to Enthalpy 0.325074 Eh
Thermal correction to Gibbs Free Energy 0.252674 Eh
Sum of electronic and zero-point Energies -1217.265911 Eh
Sum of electronic and thermal Energies -1217.244824 Eh
Sum of electronic and thermal Enthalpies -1217.243880 Eh
Sum of electronic and thermal Free Energies -1217.316281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0792 -2.2563 1.1521 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5000 -132.8464 -156.6988 -22.0420 1.7106 1.0417

Report data Creative Commons License
This HTML file Creative Commons License