GENERAL INFO

Title: 000144204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 1 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: -1324.65037574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0958 -0.0278 2.9239 3.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6968 -147.7966 -151.4668 -1.4438 -2.8198 1.0139

JOB |

Energies

Energy Value Units
SCF Done: -1324.65025688 Eh
Zero-point correction 0.430908 Eh
Thermal correction to Energy 0.453773 Eh
Thermal correction to Enthalpy 0.454718 Eh
Thermal correction to Gibbs Free Energy 0.377248 Eh
Sum of electronic and zero-point Energies -1324.219349 Eh
Sum of electronic and thermal Energies -1324.196483 Eh
Sum of electronic and thermal Enthalpies -1324.195539 Eh
Sum of electronic and thermal Free Energies -1324.273009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1820 1.5238 -0.7078 3.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7259 -151.0640 -147.6474 1.3492 -1.4244 1.2132

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