GENERAL INFO

Title: 000082053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 O 1 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: -842.652534428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3197 -4.9748 -0.6946 5.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8728 -95.3664 -83.4133 3.6871 0.6591 -1.8259

JOB |

Energies

Energy Value Units
SCF Done: -842.652507482 Eh
Zero-point correction 0.208255 Eh
Thermal correction to Energy 0.221004 Eh
Thermal correction to Enthalpy 0.221948 Eh
Thermal correction to Gibbs Free Energy 0.168326 Eh
Sum of electronic and zero-point Energies -842.444252 Eh
Sum of electronic and thermal Energies -842.431503 Eh
Sum of electronic and thermal Enthalpies -842.430559 Eh
Sum of electronic and thermal Free Energies -842.484181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4477 -4.9804 0.5736 5.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8182 -94.6546 -83.3197 -2.4573 0.5354 1.4536

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