GENERAL INFO

Title: 000110027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 5
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: -1293.86323972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7132 -0.2734 -1.3277 1.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1512 -153.6893 -163.1630 -17.1488 -15.2633 1.7337

JOB |

Energies

Energy Value Units
SCF Done: -1293.86320660 Eh
Zero-point correction 0.326738 Eh
Thermal correction to Energy 0.350500 Eh
Thermal correction to Enthalpy 0.351444 Eh
Thermal correction to Gibbs Free Energy 0.272784 Eh
Sum of electronic and zero-point Energies -1293.536468 Eh
Sum of electronic and thermal Energies -1293.512707 Eh
Sum of electronic and thermal Enthalpies -1293.511762 Eh
Sum of electronic and thermal Free Energies -1293.590423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7127 0.4466 1.2803 1.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2699 -153.1391 -163.5384 19.2385 12.6344 0.4507

Report data Creative Commons License
This HTML file Creative Commons License