GENERAL INFO

Title: 000080880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 O 3 P 1
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: -1157.14812598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2492 -0.4830 -1.6312 1.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1887 -118.4980 -136.1020 -2.2906 -1.3605 -1.0487

JOB |

Energies

Energy Value Units
SCF Done: -1157.14808183 Eh
Zero-point correction 0.459345 Eh
Thermal correction to Energy 0.485669 Eh
Thermal correction to Enthalpy 0.486613 Eh
Thermal correction to Gibbs Free Energy 0.396279 Eh
Sum of electronic and zero-point Energies -1156.688736 Eh
Sum of electronic and thermal Energies -1156.662413 Eh
Sum of electronic and thermal Enthalpies -1156.661469 Eh
Sum of electronic and thermal Free Energies -1156.751803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1111 0.3461 -1.6804 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8451 -118.5887 -137.1333 -2.1417 0.1927 -0.3698

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