GENERAL INFO

Title: 000190766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114120
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: -882.114264036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1458 5.7371 -2.4158 8.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1983 -128.6437 -102.6407 -9.0055 9.3833 6.5550

JOB |

Energies

Energy Value Units
SCF Done: -882.114366699 Eh
Zero-point correction 0.299729 Eh
Thermal correction to Energy 0.317509 Eh
Thermal correction to Enthalpy 0.318453 Eh
Thermal correction to Gibbs Free Energy 0.254572 Eh
Sum of electronic and zero-point Energies -881.814638 Eh
Sum of electronic and thermal Energies -881.796858 Eh
Sum of electronic and thermal Enthalpies -881.795914 Eh
Sum of electronic and thermal Free Energies -881.859795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5377 -5.7706 -1.1247 8.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5956 -129.5404 -98.9239 -10.8976 -5.1870 -2.4198

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