GENERAL INFO

Title: 000264086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15OP
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: -843.869062476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9686 0.0727 -0.2276 0.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6962 -78.8629 -91.4782 -0.1086 11.1031 -1.5905

JOB |

Energies

Energy Value Units
SCF Done: -843.869077045 Eh
Zero-point correction 0.233010 Eh
Thermal correction to Energy 0.245704 Eh
Thermal correction to Enthalpy 0.246649 Eh
Thermal correction to Gibbs Free Energy 0.193148 Eh
Sum of electronic and zero-point Energies -843.636067 Eh
Sum of electronic and thermal Energies -843.623373 Eh
Sum of electronic and thermal Enthalpies -843.622428 Eh
Sum of electronic and thermal Free Energies -843.675929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9690 -0.0656 0.2268 0.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2111 -78.6073 -91.8719 0.9556 -11.0113 -0.5887

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