GENERAL INFO

Title: 000222760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H14O4
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: -1260.37717547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1308 2.4818 1.4567 2.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0550 -161.4109 -161.8058 -11.7974 -1.2563 0.7911

JOB |

Energies

Energy Value Units
SCF Done: -1260.37719048 Eh
Zero-point correction 0.314276 Eh
Thermal correction to Energy 0.336459 Eh
Thermal correction to Enthalpy 0.337403 Eh
Thermal correction to Gibbs Free Energy 0.261165 Eh
Sum of electronic and zero-point Energies -1260.062914 Eh
Sum of electronic and thermal Energies -1260.040731 Eh
Sum of electronic and thermal Enthalpies -1260.039787 Eh
Sum of electronic and thermal Free Energies -1260.116025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1148 -2.5881 -1.2600 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1350 -160.9423 -161.9168 11.9592 0.0689 0.5974

Report data Creative Commons License
This HTML file Creative Commons License