GENERAL INFO

Title: 000134928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 O 5 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: -1333.55659757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8674 -1.7817 -7.9646 8.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3165 -122.9367 -142.6995 14.5164 12.7250 -7.3762

JOB |

Energies

Energy Value Units
SCF Done: -1333.55659201 Eh
Zero-point correction 0.252923 Eh
Thermal correction to Energy 0.273005 Eh
Thermal correction to Enthalpy 0.273949 Eh
Thermal correction to Gibbs Free Energy 0.202049 Eh
Sum of electronic and zero-point Energies -1333.303669 Eh
Sum of electronic and thermal Energies -1333.283587 Eh
Sum of electronic and thermal Enthalpies -1333.282643 Eh
Sum of electronic and thermal Free Energies -1333.354543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2278 8.0162 0.4078 8.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4916 -142.8833 -122.0271 -17.4686 10.8315 2.2449

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