GENERAL INFO

Title: 000142955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -1071.99046567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -1.6719 -0.0035 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8841 -116.5512 -123.4739 0.7342 -0.0116 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -1071.99046877 Eh
Zero-point correction 0.254371 Eh
Thermal correction to Energy 0.268756 Eh
Thermal correction to Enthalpy 0.269700 Eh
Thermal correction to Gibbs Free Energy 0.212468 Eh
Sum of electronic and zero-point Energies -1071.736098 Eh
Sum of electronic and thermal Energies -1071.721713 Eh
Sum of electronic and thermal Enthalpies -1071.720768 Eh
Sum of electronic and thermal Free Energies -1071.778001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4348 1.6763 0.0017 1.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8691 -116.2006 -123.4742 -0.5319 0.0116 0.0120

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