GENERAL INFO

Title: 000000680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1113.32321036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 -0.0256 3.5101 3.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0714 -108.9969 -120.4480 -0.7727 11.1804 3.5902

JOB |

Energies

Energy Value Units
SCF Done: -1113.32324305 Eh
Zero-point correction 0.355744 Eh
Thermal correction to Energy 0.378783 Eh
Thermal correction to Enthalpy 0.379727 Eh
Thermal correction to Gibbs Free Energy 0.298161 Eh
Sum of electronic and zero-point Energies -1112.967499 Eh
Sum of electronic and thermal Energies -1112.944460 Eh
Sum of electronic and thermal Enthalpies -1112.943516 Eh
Sum of electronic and thermal Free Energies -1113.025082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 0.2104 3.5061 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7728 -109.4526 -119.1633 -1.2563 -10.0778 -4.2409

Report data Creative Commons License
This HTML file Creative Commons License