GENERAL INFO

Title: 000099961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -883.213573224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0577 -2.2206 -0.5029 7.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1080 -113.4919 -107.7727 16.2347 4.7008 -1.1897

JOB |

Energies

Energy Value Units
SCF Done: -883.213595482 Eh
Zero-point correction 0.318910 Eh
Thermal correction to Energy 0.338176 Eh
Thermal correction to Enthalpy 0.339120 Eh
Thermal correction to Gibbs Free Energy 0.272299 Eh
Sum of electronic and zero-point Energies -882.894685 Eh
Sum of electronic and thermal Energies -882.875420 Eh
Sum of electronic and thermal Enthalpies -882.874475 Eh
Sum of electronic and thermal Free Energies -882.941297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9797 -2.4553 -0.5030 7.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2755 -114.5594 -107.7990 16.7421 5.1440 -1.4577

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