GENERAL INFO

Title: 000162075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 O 5 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: -1414.41711185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2739 0.0982 3.8036 4.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4012 -141.2983 -150.5720 -12.6292 4.5099 6.0080

JOB |

Energies

Energy Value Units
SCF Done: -1414.41708800 Eh
Zero-point correction 0.349788 Eh
Thermal correction to Energy 0.375583 Eh
Thermal correction to Enthalpy 0.376528 Eh
Thermal correction to Gibbs Free Energy 0.291133 Eh
Sum of electronic and zero-point Energies -1414.067300 Eh
Sum of electronic and thermal Energies -1414.041505 Eh
Sum of electronic and thermal Enthalpies -1414.040560 Eh
Sum of electronic and thermal Free Energies -1414.125955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3191 -0.1643 3.7742 4.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3647 -140.5690 -149.6990 -12.1032 -2.8203 -5.2977

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