GENERAL INFO

Title: 000078401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 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: -1117.90969062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 -0.5832 -1.0933 1.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9169 -123.9749 -127.4103 -1.6799 -9.9835 -6.1479

JOB |

Energies

Energy Value Units
SCF Done: -1117.90967740 Eh
Zero-point correction 0.431671 Eh
Thermal correction to Energy 0.456813 Eh
Thermal correction to Enthalpy 0.457758 Eh
Thermal correction to Gibbs Free Energy 0.372673 Eh
Sum of electronic and zero-point Energies -1117.478006 Eh
Sum of electronic and thermal Energies -1117.452864 Eh
Sum of electronic and thermal Enthalpies -1117.451920 Eh
Sum of electronic and thermal Free Energies -1117.537004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9306 0.5494 -1.1092 1.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1795 -123.5928 -127.7447 -1.1473 9.5785 6.0077

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