GENERAL INFO

Title: 000087395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 2 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: -1376.36727582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2259 -3.1790 3.5577 4.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3021 -161.1475 -147.4545 3.2144 4.1530 4.3264

JOB |

Energies

Energy Value Units
SCF Done: -1376.36719698 Eh
Zero-point correction 0.379055 Eh
Thermal correction to Energy 0.402676 Eh
Thermal correction to Enthalpy 0.403620 Eh
Thermal correction to Gibbs Free Energy 0.322723 Eh
Sum of electronic and zero-point Energies -1375.988142 Eh
Sum of electronic and thermal Energies -1375.964521 Eh
Sum of electronic and thermal Enthalpies -1375.963577 Eh
Sum of electronic and thermal Free Energies -1376.044474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4769 4.0483 -2.3891 4.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3557 -161.5568 -147.0946 3.0365 -4.1657 -3.7830

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