GENERAL INFO

Title: 000078203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1033.14231034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0948 -1.5238 -2.7506 3.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2036 -103.0723 -107.7069 -3.4475 0.6122 0.6191

JOB |

Energies

Energy Value Units
SCF Done: -1033.14229052 Eh
Zero-point correction 0.252073 Eh
Thermal correction to Energy 0.268787 Eh
Thermal correction to Enthalpy 0.269731 Eh
Thermal correction to Gibbs Free Energy 0.205647 Eh
Sum of electronic and zero-point Energies -1032.890217 Eh
Sum of electronic and thermal Energies -1032.873504 Eh
Sum of electronic and thermal Enthalpies -1032.872560 Eh
Sum of electronic and thermal Free Energies -1032.936643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8545 -1.8561 -2.6291 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3339 -102.3526 -108.1438 -3.0008 2.3226 -0.0108

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