GENERAL INFO

Title: 000099404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 O 1 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: -925.963130100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3348 0.3093 0.1199 0.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9313 -96.1792 -103.6004 -0.0987 -0.8499 -0.8096

JOB |

Energies

Energy Value Units
SCF Done: -925.963059540 Eh
Zero-point correction 0.354791 Eh
Thermal correction to Energy 0.372033 Eh
Thermal correction to Enthalpy 0.372977 Eh
Thermal correction to Gibbs Free Energy 0.307808 Eh
Sum of electronic and zero-point Energies -925.608269 Eh
Sum of electronic and thermal Energies -925.591027 Eh
Sum of electronic and thermal Enthalpies -925.590083 Eh
Sum of electronic and thermal Free Energies -925.655251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4141 -0.1617 -0.1559 0.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3555 -96.6262 -103.7662 -1.2864 0.7395 -0.3503

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