GENERAL INFO

Title: 000277886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H23N2P
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: -1643.93719574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7122 -1.2198 1.5872 7.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4755 -181.5780 -193.0904 0.9786 0.3595 -2.9327

JOB |

Energies

Energy Value Units
SCF Done: -1643.93702629 Eh
Zero-point correction 0.441763 Eh
Thermal correction to Energy 0.469959 Eh
Thermal correction to Enthalpy 0.470903 Eh
Thermal correction to Gibbs Free Energy 0.377036 Eh
Sum of electronic and zero-point Energies -1643.495264 Eh
Sum of electronic and thermal Energies -1643.467067 Eh
Sum of electronic and thermal Enthalpies -1643.466123 Eh
Sum of electronic and thermal Free Energies -1643.559990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9203 -0.7918 0.3584 7.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9106 -180.7181 -193.7527 0.6419 -1.2482 -0.6488

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