GENERAL INFO

Title: 000099589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1410.64218522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4123 -3.1564 -0.6137 3.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7867 -141.2811 -154.5782 10.7023 9.4875 -4.3415

JOB |

Energies

Energy Value Units
SCF Done: -1410.64220164 Eh
Zero-point correction 0.275135 Eh
Thermal correction to Energy 0.294761 Eh
Thermal correction to Enthalpy 0.295705 Eh
Thermal correction to Gibbs Free Energy 0.227877 Eh
Sum of electronic and zero-point Energies -1410.367066 Eh
Sum of electronic and thermal Energies -1410.347440 Eh
Sum of electronic and thermal Enthalpies -1410.346496 Eh
Sum of electronic and thermal Free Energies -1410.414325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8904 1.8923 -0.6319 3.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0225 -131.0076 -154.9942 -11.7697 3.0194 9.2872

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