GENERAL INFO

Title: 000119152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92927
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: -807.247352707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4342 -2.0568 -2.2109 3.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6950 -76.4776 -84.1105 -7.7341 -6.5022 -6.1924

JOB |

Energies

Energy Value Units
SCF Done: -807.247413016 Eh
Zero-point correction 0.257870 Eh
Thermal correction to Energy 0.273786 Eh
Thermal correction to Enthalpy 0.274730 Eh
Thermal correction to Gibbs Free Energy 0.215088 Eh
Sum of electronic and zero-point Energies -806.989543 Eh
Sum of electronic and thermal Energies -806.973627 Eh
Sum of electronic and thermal Enthalpies -806.972683 Eh
Sum of electronic and thermal Free Energies -807.032325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4807 0.2594 -3.0015 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1778 -74.0387 -86.3633 -1.6733 9.6095 0.2729

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