GENERAL INFO

Title: 000234138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11OP
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: -803.393613476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 4.7925 -0.1646 4.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4410 -86.5843 -76.6753 7.6069 -0.2630 0.3575

JOB |

Energies

Energy Value Units
SCF Done: -803.393616814 Eh
Zero-point correction 0.180870 Eh
Thermal correction to Energy 0.191993 Eh
Thermal correction to Enthalpy 0.192937 Eh
Thermal correction to Gibbs Free Energy 0.142841 Eh
Sum of electronic and zero-point Energies -803.212747 Eh
Sum of electronic and thermal Energies -803.201624 Eh
Sum of electronic and thermal Enthalpies -803.200680 Eh
Sum of electronic and thermal Free Energies -803.250776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7000 -4.7919 0.0225 4.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3124 -85.6311 -76.6633 -6.9434 0.0334 0.1055

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