GENERAL INFO

Title: 000261467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11OP
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: -651.176124660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6015 2.6751 2.9231 4.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7781 -55.7184 -58.2152 -5.7985 -5.6162 -5.1253

JOB |

Energies

Energy Value Units
SCF Done: -651.176088428 Eh
Zero-point correction 0.155866 Eh
Thermal correction to Energy 0.165527 Eh
Thermal correction to Enthalpy 0.166471 Eh
Thermal correction to Gibbs Free Energy 0.121279 Eh
Sum of electronic and zero-point Energies -651.020223 Eh
Sum of electronic and thermal Energies -651.010562 Eh
Sum of electronic and thermal Enthalpies -651.009618 Eh
Sum of electronic and thermal Free Energies -651.054809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1852 -3.0481 2.8983 4.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4367 -57.0608 -58.2005 -5.4518 4.3791 5.8113

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