GENERAL INFO

Title: 000199244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19O2P
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: -921.401238071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2974 -2.2083 -2.2970 3.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3243 -100.6969 -93.4061 -1.9612 -0.3512 -8.0000

JOB |

Energies

Energy Value Units
SCF Done: -921.401226378 Eh
Zero-point correction 0.280562 Eh
Thermal correction to Energy 0.295844 Eh
Thermal correction to Enthalpy 0.296788 Eh
Thermal correction to Gibbs Free Energy 0.236607 Eh
Sum of electronic and zero-point Energies -921.120664 Eh
Sum of electronic and thermal Energies -921.105383 Eh
Sum of electronic and thermal Enthalpies -921.104438 Eh
Sum of electronic and thermal Free Energies -921.164620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0635 1.8897 -2.6705 3.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7003 -89.0532 -103.4081 1.3863 -3.0282 4.6179

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