GENERAL INFO

Title: 000298803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17O2P
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: -1224.64647772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0778 -0.9669 3.0821 3.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8515 -119.3343 -132.2891 6.7720 -3.3899 1.0832

JOB |

Energies

Energy Value Units
SCF Done: -1224.64651596 Eh
Zero-point correction 0.304645 Eh
Thermal correction to Energy 0.324376 Eh
Thermal correction to Enthalpy 0.325320 Eh
Thermal correction to Gibbs Free Energy 0.252227 Eh
Sum of electronic and zero-point Energies -1224.341871 Eh
Sum of electronic and thermal Energies -1224.322140 Eh
Sum of electronic and thermal Enthalpies -1224.321195 Eh
Sum of electronic and thermal Free Energies -1224.394288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4115 2.2793 -2.4970 3.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6735 -129.1557 -130.3402 -5.4405 1.3582 3.2385

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