GENERAL INFO

Title: 000200778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119949
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: -882.164930111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7709 2.0303 -1.8089 4.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7712 -99.1606 -111.2846 -0.1301 3.3774 1.3779

JOB |

Energies

Energy Value Units
SCF Done: -882.164943471 Eh
Zero-point correction 0.299049 Eh
Thermal correction to Energy 0.317682 Eh
Thermal correction to Enthalpy 0.318626 Eh
Thermal correction to Gibbs Free Energy 0.250342 Eh
Sum of electronic and zero-point Energies -881.865895 Eh
Sum of electronic and thermal Energies -881.847261 Eh
Sum of electronic and thermal Enthalpies -881.846317 Eh
Sum of electronic and thermal Free Energies -881.914601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6854 -2.3315 -1.6134 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7809 -99.2242 -111.8425 1.0693 -3.5668 -0.9659

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