GENERAL INFO

Title: 000258371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13OP
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: -1109.06132079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6546 0.1325 0.6636 0.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7360 -109.7855 -119.0768 -1.8456 -5.1256 0.1115

JOB |

Energies

Energy Value Units
SCF Done: -1109.06128593 Eh
Zero-point correction 0.251250 Eh
Thermal correction to Energy 0.267100 Eh
Thermal correction to Enthalpy 0.268044 Eh
Thermal correction to Gibbs Free Energy 0.206239 Eh
Sum of electronic and zero-point Energies -1108.810036 Eh
Sum of electronic and thermal Energies -1108.794186 Eh
Sum of electronic and thermal Enthalpies -1108.793242 Eh
Sum of electronic and thermal Free Energies -1108.855047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6084 -0.2978 0.6546 0.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7685 -111.0488 -118.8434 -2.5918 5.1795 1.1260

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