GENERAL INFO

Title: 000140787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72439
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: -1071.98525996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 0.5569 -0.0002 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7592 -109.4350 -123.4746 1.1231 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1071.98528084 Eh
Zero-point correction 0.254150 Eh
Thermal correction to Energy 0.269420 Eh
Thermal correction to Enthalpy 0.270364 Eh
Thermal correction to Gibbs Free Energy 0.210397 Eh
Sum of electronic and zero-point Energies -1071.731131 Eh
Sum of electronic and thermal Energies -1071.715861 Eh
Sum of electronic and thermal Enthalpies -1071.714916 Eh
Sum of electronic and thermal Free Energies -1071.774883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2709 -0.0049 0.0002 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3160 -109.1621 -123.4722 0.0633 0.0000 -0.0006

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