GENERAL INFO

Title: 000157497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 2 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: -807.225673601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6680 1.0266 2.5886 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0877 -76.9544 -82.9538 -1.2339 5.7997 -4.2523

JOB |

Energies

Energy Value Units
SCF Done: -807.225722713 Eh
Zero-point correction 0.258593 Eh
Thermal correction to Energy 0.274011 Eh
Thermal correction to Enthalpy 0.274955 Eh
Thermal correction to Gibbs Free Energy 0.213553 Eh
Sum of electronic and zero-point Energies -806.967130 Eh
Sum of electronic and thermal Energies -806.951712 Eh
Sum of electronic and thermal Enthalpies -806.950768 Eh
Sum of electronic and thermal Free Energies -807.012169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6476 1.6763 -2.2294 2.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5031 -79.3015 -80.7237 0.1985 5.3942 4.9672

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