GENERAL INFO

Title: 000099393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 1 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: -1228.01217260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0398 -0.1077 3.6744 3.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9153 -138.0170 -134.1634 0.1073 -0.2897 -0.1261

JOB |

Energies

Energy Value Units
SCF Done: -1228.01219603 Eh
Zero-point correction 0.355501 Eh
Thermal correction to Energy 0.376830 Eh
Thermal correction to Enthalpy 0.377775 Eh
Thermal correction to Gibbs Free Energy 0.300636 Eh
Sum of electronic and zero-point Energies -1227.656695 Eh
Sum of electronic and thermal Energies -1227.635366 Eh
Sum of electronic and thermal Enthalpies -1227.634421 Eh
Sum of electronic and thermal Free Energies -1227.711560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 0.0244 -3.6755 3.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8572 -138.0783 -134.1578 0.0310 0.2855 0.1335

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