GENERAL INFO

Title: 000161568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1071.38036812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4656 -1.1743 2.3546 3.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8667 -101.6796 -112.8412 1.8569 0.3469 2.4220

JOB |

Energies

Energy Value Units
SCF Done: -1071.38036099 Eh
Zero-point correction 0.268233 Eh
Thermal correction to Energy 0.287920 Eh
Thermal correction to Enthalpy 0.288864 Eh
Thermal correction to Gibbs Free Energy 0.215330 Eh
Sum of electronic and zero-point Energies -1071.112128 Eh
Sum of electronic and thermal Energies -1071.092441 Eh
Sum of electronic and thermal Enthalpies -1071.091497 Eh
Sum of electronic and thermal Free Energies -1071.165031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4157 -1.8848 -2.3112 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6625 -99.3479 -112.4529 5.5165 1.7202 -2.1587

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