GENERAL INFO

Title: 000083125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -882.382826425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7594 0.0921 -1.7111 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3270 -83.2253 -89.9083 -1.7522 -2.3699 5.3861

JOB |

Energies

Energy Value Units
SCF Done: -882.382781135 Eh
Zero-point correction 0.260189 Eh
Thermal correction to Energy 0.276747 Eh
Thermal correction to Enthalpy 0.277691 Eh
Thermal correction to Gibbs Free Energy 0.216751 Eh
Sum of electronic and zero-point Energies -882.122592 Eh
Sum of electronic and thermal Energies -882.106034 Eh
Sum of electronic and thermal Enthalpies -882.105090 Eh
Sum of electronic and thermal Free Energies -882.166030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 1.7034 -0.2822 1.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4622 -87.4996 -84.0860 -1.5996 -2.2572 6.2742

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