GENERAL INFO

Title: 000093434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1610.48436481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6006 -0.5510 0.3906 0.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3439 -171.4704 -180.6895 2.0289 -0.6868 0.5358

JOB |

Energies

Energy Value Units
SCF Done: -1610.48419196 Eh
Zero-point correction 0.472735 Eh
Thermal correction to Energy 0.504857 Eh
Thermal correction to Enthalpy 0.505801 Eh
Thermal correction to Gibbs Free Energy 0.403387 Eh
Sum of electronic and zero-point Energies -1610.011457 Eh
Sum of electronic and thermal Energies -1609.979335 Eh
Sum of electronic and thermal Enthalpies -1609.978391 Eh
Sum of electronic and thermal Free Energies -1610.080805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4512 -0.6978 0.3595 0.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7432 -172.1534 -180.6227 0.3749 -0.5465 1.0742

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