GENERAL INFO

Title: 000298818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19O3P
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: -1072.66802727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2939 -2.6258 -1.3700 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4025 -113.1480 -113.9219 7.5165 3.9303 0.7126

JOB |

Energies

Energy Value Units
SCF Done: -1072.66806552 Eh
Zero-point correction 0.295503 Eh
Thermal correction to Energy 0.313595 Eh
Thermal correction to Enthalpy 0.314539 Eh
Thermal correction to Gibbs Free Energy 0.248906 Eh
Sum of electronic and zero-point Energies -1072.372563 Eh
Sum of electronic and thermal Energies -1072.354470 Eh
Sum of electronic and thermal Enthalpies -1072.353526 Eh
Sum of electronic and thermal Free Energies -1072.419159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2583 2.9758 0.0175 3.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4543 -112.8273 -114.3393 7.3051 0.0521 -0.0428

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