GENERAL INFO

Title: 000081309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 3 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: -960.906083333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8843 0.6987 1.0220 1.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8309 -98.8219 -100.4049 1.1669 7.0017 -6.5303

JOB |

Energies

Energy Value Units
SCF Done: -960.906054933 Eh
Zero-point correction 0.319826 Eh
Thermal correction to Energy 0.339508 Eh
Thermal correction to Enthalpy 0.340453 Eh
Thermal correction to Gibbs Free Energy 0.268851 Eh
Sum of electronic and zero-point Energies -960.586229 Eh
Sum of electronic and thermal Energies -960.566547 Eh
Sum of electronic and thermal Enthalpies -960.565602 Eh
Sum of electronic and thermal Free Energies -960.637204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8839 0.6039 1.0809 1.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1987 -97.6481 -101.5873 0.3032 6.6982 -6.2752

Report data Creative Commons License
This HTML file Creative Commons License