GENERAL INFO

Title: 000111472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1037.68703934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1829 -3.9310 -2.7207 4.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8250 -121.4657 -119.1412 3.0205 3.8317 -11.9732

JOB |

Energies

Energy Value Units
SCF Done: -1037.68700707 Eh
Zero-point correction 0.328355 Eh
Thermal correction to Energy 0.344297 Eh
Thermal correction to Enthalpy 0.345242 Eh
Thermal correction to Gibbs Free Energy 0.286314 Eh
Sum of electronic and zero-point Energies -1037.358652 Eh
Sum of electronic and thermal Energies -1037.342710 Eh
Sum of electronic and thermal Enthalpies -1037.341765 Eh
Sum of electronic and thermal Free Energies -1037.400693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 4.0710 2.5122 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1519 -121.9633 -117.6333 -4.2606 -4.5016 -11.3773

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