GENERAL INFO

Title: 000086976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1108.29827152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3265 3.0561 2.6961 4.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2642 -114.2142 -111.3182 -3.0102 0.1043 -13.3407

JOB |

Energies

Energy Value Units
SCF Done: -1108.29816342 Eh
Zero-point correction 0.254876 Eh
Thermal correction to Energy 0.271282 Eh
Thermal correction to Enthalpy 0.272226 Eh
Thermal correction to Gibbs Free Energy 0.207572 Eh
Sum of electronic and zero-point Energies -1108.043288 Eh
Sum of electronic and thermal Energies -1108.026881 Eh
Sum of electronic and thermal Enthalpies -1108.025937 Eh
Sum of electronic and thermal Free Energies -1108.090592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4490 2.0050 -3.2545 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4051 -104.1425 -117.0307 3.5187 -5.7730 10.3524

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