GENERAL INFO

Title: 000077618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 21 O 4 P 1
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: -1795.98164784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2120 -0.0974 -1.1264 1.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9580 -175.9488 -204.8982 -6.1448 7.8885 1.1329

JOB |

Energies

Energy Value Units
SCF Done: -1795.98163995 Eh
Zero-point correction 0.421873 Eh
Thermal correction to Energy 0.450414 Eh
Thermal correction to Enthalpy 0.451358 Eh
Thermal correction to Gibbs Free Energy 0.356932 Eh
Sum of electronic and zero-point Energies -1795.559767 Eh
Sum of electronic and thermal Energies -1795.531226 Eh
Sum of electronic and thermal Enthalpies -1795.530282 Eh
Sum of electronic and thermal Free Energies -1795.624708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1228 0.5131 -1.0235 1.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2238 -185.8941 -207.5635 -3.3409 -3.7487 -1.7529

Report data Creative Commons License
This HTML file Creative Commons License