GENERAL INFO

Title: 000093430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1531.96959626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0509 0.3373 0.3539 0.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4208 -153.1738 -165.1682 -0.0097 -2.8224 -1.9322

JOB |

Energies

Energy Value Units
SCF Done: -1531.96943696 Eh
Zero-point correction 0.418117 Eh
Thermal correction to Energy 0.446959 Eh
Thermal correction to Enthalpy 0.447903 Eh
Thermal correction to Gibbs Free Energy 0.352989 Eh
Sum of electronic and zero-point Energies -1531.551320 Eh
Sum of electronic and thermal Energies -1531.522478 Eh
Sum of electronic and thermal Enthalpies -1531.521534 Eh
Sum of electronic and thermal Free Energies -1531.616448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1112 -0.3367 0.3428 0.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2354 -153.4457 -165.0958 -0.7594 2.3316 2.7409

Report data Creative Commons License
This HTML file Creative Commons License