GENERAL INFO

Title: 000085528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -846.310447857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0016 -4.3194 4.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2298 -95.1034 -104.2026 -0.5542 -0.0010 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -846.310455598 Eh
Zero-point correction 0.328668 Eh
Thermal correction to Energy 0.351312 Eh
Thermal correction to Enthalpy 0.352256 Eh
Thermal correction to Gibbs Free Energy 0.270443 Eh
Sum of electronic and zero-point Energies -845.981788 Eh
Sum of electronic and thermal Energies -845.959143 Eh
Sum of electronic and thermal Enthalpies -845.958199 Eh
Sum of electronic and thermal Free Energies -846.040013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.3195 -0.0012 4.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1651 -104.2800 -106.1682 0.0004 -3.4676 -0.0002

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