GENERAL INFO

Title: 000298154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17OP
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: -1149.50131893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 -1.1518 0.3335 1.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4722 -117.4639 -126.4646 3.6614 4.4482 -0.8918

JOB |

Energies

Energy Value Units
SCF Done: -1149.50122722 Eh
Zero-point correction 0.300049 Eh
Thermal correction to Energy 0.317969 Eh
Thermal correction to Enthalpy 0.318913 Eh
Thermal correction to Gibbs Free Energy 0.249474 Eh
Sum of electronic and zero-point Energies -1149.201178 Eh
Sum of electronic and thermal Energies -1149.183258 Eh
Sum of electronic and thermal Enthalpies -1149.182314 Eh
Sum of electronic and thermal Free Energies -1149.251753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5527 1.0615 -0.0571 1.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0238 -120.0285 -126.1722 2.2049 -5.6430 0.8346

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