GENERAL INFO

Title: 000101271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 O 3 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: -1148.78535918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5198 3.0669 -2.5904 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1706 -114.1494 -122.3322 10.2381 -11.3582 6.7759

JOB |

Energies

Energy Value Units
SCF Done: -1148.78519830 Eh
Zero-point correction 0.305938 Eh
Thermal correction to Energy 0.325362 Eh
Thermal correction to Enthalpy 0.326307 Eh
Thermal correction to Gibbs Free Energy 0.254441 Eh
Sum of electronic and zero-point Energies -1148.479260 Eh
Sum of electronic and thermal Energies -1148.459836 Eh
Sum of electronic and thermal Enthalpies -1148.458892 Eh
Sum of electronic and thermal Free Energies -1148.530757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 2.5991 -3.0577 4.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5910 -111.3359 -125.4218 7.4710 -11.2271 4.8618

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