GENERAL INFO

Title: 000179445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 O 4 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: -1414.19663331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 0.2625 -1.0955 1.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9577 -137.2296 -142.4122 1.5190 -0.4488 -2.6232

JOB |

Energies

Energy Value Units
SCF Done: -1414.19663675 Eh
Zero-point correction 0.337163 Eh
Thermal correction to Energy 0.361359 Eh
Thermal correction to Enthalpy 0.362303 Eh
Thermal correction to Gibbs Free Energy 0.275513 Eh
Sum of electronic and zero-point Energies -1413.859474 Eh
Sum of electronic and thermal Energies -1413.835278 Eh
Sum of electronic and thermal Enthalpies -1413.834334 Eh
Sum of electronic and thermal Free Energies -1413.921124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3610 0.3331 -1.0358 1.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1396 -138.1673 -143.2095 1.9420 -1.0689 -1.3464

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