GENERAL INFO

Title: 000185968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1147.59319447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1618 -1.1316 1.6965 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7766 -102.5589 -116.1342 -0.4324 1.5240 6.6506

JOB |

Energies

Energy Value Units
SCF Done: -1147.59316810 Eh
Zero-point correction 0.281306 Eh
Thermal correction to Energy 0.300576 Eh
Thermal correction to Enthalpy 0.301521 Eh
Thermal correction to Gibbs Free Energy 0.230548 Eh
Sum of electronic and zero-point Energies -1147.311862 Eh
Sum of electronic and thermal Energies -1147.292592 Eh
Sum of electronic and thermal Enthalpies -1147.291648 Eh
Sum of electronic and thermal Free Energies -1147.362620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0418 -1.0513 -1.7545 2.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5494 -101.2101 -116.8794 -0.2678 1.3350 -5.3415

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