GENERAL INFO

Title: 000034149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62859
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: -1571.20202973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0736 -0.0609 1.1240 1.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2608 -164.2154 -169.9165 -1.0454 -1.2289 -2.1883

JOB |

Energies

Energy Value Units
SCF Done: -1571.20197042 Eh
Zero-point correction 0.448736 Eh
Thermal correction to Energy 0.478272 Eh
Thermal correction to Enthalpy 0.479216 Eh
Thermal correction to Gibbs Free Energy 0.381979 Eh
Sum of electronic and zero-point Energies -1570.753235 Eh
Sum of electronic and thermal Energies -1570.723699 Eh
Sum of electronic and thermal Enthalpies -1570.722754 Eh
Sum of electronic and thermal Free Energies -1570.819992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2398 -0.1106 1.0961 1.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0292 -165.6688 -170.5384 1.8408 2.1623 0.9682

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