GENERAL INFO

Title: 000007540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 O 3 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: -1260.55756166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6039 -0.0451 2.1901 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6669 -112.7541 -142.0421 -0.1463 -6.7414 0.7618

JOB |

Energies

Energy Value Units
SCF Done: -1260.55751886 Eh
Zero-point correction 0.278394 Eh
Thermal correction to Energy 0.297328 Eh
Thermal correction to Enthalpy 0.298272 Eh
Thermal correction to Gibbs Free Energy 0.226763 Eh
Sum of electronic and zero-point Energies -1260.279125 Eh
Sum of electronic and thermal Energies -1260.260191 Eh
Sum of electronic and thermal Enthalpies -1260.259247 Eh
Sum of electronic and thermal Free Energies -1260.330756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0719 0.1248 2.2684 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7919 -113.0837 -143.9579 -0.3421 -0.1791 -0.9186

Report data Creative Commons License
This HTML file Creative Commons License