GENERAL INFO

Title: 000107974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84661
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: -883.288059730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1700 -1.7907 0.0008 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6948 -113.4201 -112.3783 8.6616 -8.1681 -2.6635

JOB |

Energies

Energy Value Units
SCF Done: -883.288032465 Eh
Zero-point correction 0.321771 Eh
Thermal correction to Energy 0.339689 Eh
Thermal correction to Enthalpy 0.340634 Eh
Thermal correction to Gibbs Free Energy 0.278322 Eh
Sum of electronic and zero-point Energies -882.966262 Eh
Sum of electronic and thermal Energies -882.948343 Eh
Sum of electronic and thermal Enthalpies -882.947399 Eh
Sum of electronic and thermal Free Energies -883.009710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2045 1.7872 0.0119 1.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2638 -113.6671 -112.4880 -9.1195 8.2372 -2.4320

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