GENERAL INFO

Title: 000070429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 P 2
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: -1684.86507375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0012 2.4490 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5826 -163.4021 -167.6758 -1.9065 -0.0042 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1684.86503682 Eh
Zero-point correction 0.391412 Eh
Thermal correction to Energy 0.417054 Eh
Thermal correction to Enthalpy 0.417998 Eh
Thermal correction to Gibbs Free Energy 0.329380 Eh
Sum of electronic and zero-point Energies -1684.473625 Eh
Sum of electronic and thermal Energies -1684.447983 Eh
Sum of electronic and thermal Enthalpies -1684.447039 Eh
Sum of electronic and thermal Free Energies -1684.535657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 2.4486 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9614 -164.0198 -167.3166 2.9947 -0.0066 0.0011

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