GENERAL INFO

Title: 000118898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 O 2 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: -1184.23460278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4806 -0.7758 -0.7750 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0837 -111.0163 -130.2420 -4.0689 -4.8536 3.0966

JOB |

Energies

Energy Value Units
SCF Done: -1184.23459172 Eh
Zero-point correction 0.255072 Eh
Thermal correction to Energy 0.271923 Eh
Thermal correction to Enthalpy 0.272867 Eh
Thermal correction to Gibbs Free Energy 0.208822 Eh
Sum of electronic and zero-point Energies -1183.979520 Eh
Sum of electronic and thermal Energies -1183.962669 Eh
Sum of electronic and thermal Enthalpies -1183.961725 Eh
Sum of electronic and thermal Free Energies -1184.025770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 -0.5629 0.8136 1.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0738 -112.4610 -129.5749 4.5896 -6.2416 -0.4250

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