GENERAL INFO

Title: 000112292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88115
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: -1571.19548695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8016 -0.0828 0.3225 0.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7585 -165.6976 -167.6486 -0.7182 -0.0707 0.7222

JOB |

Energies

Energy Value Units
SCF Done: -1571.19546383 Eh
Zero-point correction 0.449528 Eh
Thermal correction to Energy 0.478934 Eh
Thermal correction to Enthalpy 0.479878 Eh
Thermal correction to Gibbs Free Energy 0.379165 Eh
Sum of electronic and zero-point Energies -1570.745936 Eh
Sum of electronic and thermal Energies -1570.716530 Eh
Sum of electronic and thermal Enthalpies -1570.715586 Eh
Sum of electronic and thermal Free Energies -1570.816298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8016 -0.0729 -0.3250 0.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9995 -165.5959 -167.7873 0.7565 -0.1483 -0.6050

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