GENERAL INFO

Title: 000077505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1114.53468539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8906 3.6446 2.5628 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1680 -125.1656 -117.5880 2.6589 0.4880 -12.4251

JOB |

Energies

Energy Value Units
SCF Done: -1114.53465972 Eh
Zero-point correction 0.379289 Eh
Thermal correction to Energy 0.403201 Eh
Thermal correction to Enthalpy 0.404145 Eh
Thermal correction to Gibbs Free Energy 0.320888 Eh
Sum of electronic and zero-point Energies -1114.155371 Eh
Sum of electronic and thermal Energies -1114.131459 Eh
Sum of electronic and thermal Enthalpies -1114.130515 Eh
Sum of electronic and thermal Free Energies -1114.213771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8986 -3.7151 2.4568 4.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1661 -125.9011 -116.7712 2.6958 -0.3826 12.1219

Report data Creative Commons License
This HTML file Creative Commons License