GENERAL INFO

Title: 000190783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 4
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: -882.137993158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4992 1.0447 -4.2424 4.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2336 -139.8410 -113.9513 0.6523 5.0111 4.4036

JOB |

Energies

Energy Value Units
SCF Done: -882.137985577 Eh
Zero-point correction 0.299603 Eh
Thermal correction to Energy 0.317449 Eh
Thermal correction to Enthalpy 0.318393 Eh
Thermal correction to Gibbs Free Energy 0.255091 Eh
Sum of electronic and zero-point Energies -881.838383 Eh
Sum of electronic and thermal Energies -881.820537 Eh
Sum of electronic and thermal Enthalpies -881.819593 Eh
Sum of electronic and thermal Free Energies -881.882894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 -1.3236 4.1883 4.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6597 -140.3142 -115.3675 -0.0200 -3.2612 2.7897

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