GENERAL INFO

Title: 000065862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 6
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: -1525.89580288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7043 3.8023 -4.7291 7.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7216 -175.3094 -183.6197 -3.3550 -5.9921 -6.1300

JOB |

Energies

Energy Value Units
SCF Done: -1525.89581688 Eh
Zero-point correction 0.439424 Eh
Thermal correction to Energy 0.470586 Eh
Thermal correction to Enthalpy 0.471530 Eh
Thermal correction to Gibbs Free Energy 0.372581 Eh
Sum of electronic and zero-point Energies -1525.456393 Eh
Sum of electronic and thermal Energies -1525.425231 Eh
Sum of electronic and thermal Enthalpies -1525.424286 Eh
Sum of electronic and thermal Free Energies -1525.523236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7734 -4.6182 -4.8377 7.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6210 -176.7807 -182.5027 -6.6022 4.2422 7.2975

Report data Creative Commons License
This HTML file Creative Commons License