GENERAL INFO

Title: 000298722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17OP
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: -997.287013288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0047 0.0817 0.0045 1.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7676 -98.6009 -104.4366 -0.7476 -4.5681 0.3361

JOB |

Energies

Energy Value Units
SCF Done: -997.286917393 Eh
Zero-point correction 0.275196 Eh
Thermal correction to Energy 0.292513 Eh
Thermal correction to Enthalpy 0.293457 Eh
Thermal correction to Gibbs Free Energy 0.224891 Eh
Sum of electronic and zero-point Energies -997.011721 Eh
Sum of electronic and thermal Energies -996.994404 Eh
Sum of electronic and thermal Enthalpies -996.993460 Eh
Sum of electronic and thermal Free Energies -997.062026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9379 -0.3281 0.1720 1.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5433 -98.2336 -105.9068 0.4162 3.5557 1.1756

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