GENERAL INFO

Title: 000085888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1343.83539786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4484 1.5423 3.2474 3.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9500 -147.9700 -147.9057 -9.1441 -3.0319 -10.1869

JOB |

Energies

Energy Value Units
SCF Done: -1343.83502408 Eh
Zero-point correction 0.421284 Eh
Thermal correction to Energy 0.444414 Eh
Thermal correction to Enthalpy 0.445359 Eh
Thermal correction to Gibbs Free Energy 0.363947 Eh
Sum of electronic and zero-point Energies -1343.413740 Eh
Sum of electronic and thermal Energies -1343.390610 Eh
Sum of electronic and thermal Enthalpies -1343.389666 Eh
Sum of electronic and thermal Free Energies -1343.471077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0718 -0.8705 3.3505 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3137 -145.4268 -149.5432 9.7056 -8.2214 7.1833

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