GENERAL INFO

Title: 000275748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31OP
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: -967.599103727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0310 -0.3488 -4.2426 4.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6756 -108.2852 -118.5681 1.0656 1.6152 -2.0270

JOB |

Energies

Energy Value Units
SCF Done: -967.599039408 Eh
Zero-point correction 0.421885 Eh
Thermal correction to Energy 0.445039 Eh
Thermal correction to Enthalpy 0.445983 Eh
Thermal correction to Gibbs Free Energy 0.366149 Eh
Sum of electronic and zero-point Energies -967.177155 Eh
Sum of electronic and thermal Energies -967.154000 Eh
Sum of electronic and thermal Enthalpies -967.153056 Eh
Sum of electronic and thermal Free Energies -967.232890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1215 -0.2412 -4.2485 4.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6639 -108.2852 -118.8399 1.0413 1.8806 -1.8200

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