GENERAL INFO

Title: 000067234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: -1566.41377692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1354 -0.2958 0.3478 0.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1119 -162.3881 -160.3527 0.9200 1.5657 -2.0874

JOB |

Energies

Energy Value Units
SCF Done: -1566.41360346 Eh
Zero-point correction 0.362122 Eh
Thermal correction to Energy 0.386662 Eh
Thermal correction to Enthalpy 0.387606 Eh
Thermal correction to Gibbs Free Energy 0.302136 Eh
Sum of electronic and zero-point Energies -1566.051482 Eh
Sum of electronic and thermal Energies -1566.026942 Eh
Sum of electronic and thermal Enthalpies -1566.025998 Eh
Sum of electronic and thermal Free Energies -1566.111468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 0.0129 -0.4193 0.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5436 -160.0214 -159.3070 -4.5097 -0.8696 -0.3597

Report data Creative Commons License
This HTML file Creative Commons License