GENERAL INFO

Title: 000093436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 O 4 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: -1571.22813820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -0.2600 0.5284 0.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5725 -168.0487 -173.3042 -0.7355 -0.3111 1.1316

JOB |

Energies

Energy Value Units
SCF Done: -1571.22807731 Eh
Zero-point correction 0.445900 Eh
Thermal correction to Energy 0.476047 Eh
Thermal correction to Enthalpy 0.476991 Eh
Thermal correction to Gibbs Free Energy 0.381699 Eh
Sum of electronic and zero-point Energies -1570.782178 Eh
Sum of electronic and thermal Energies -1570.752031 Eh
Sum of electronic and thermal Enthalpies -1570.751086 Eh
Sum of electronic and thermal Free Energies -1570.846378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0792 0.2983 0.5072 0.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5537 -168.2395 -173.1341 -0.6772 0.1008 -1.4656

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