GENERAL INFO

Title: 000182049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -920.164954868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8120 -6.5144 -0.6534 8.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9878 -120.0240 -118.9409 3.0010 -1.8243 -1.5319

JOB |

Energies

Energy Value Units
SCF Done: -920.164964566 Eh
Zero-point correction 0.301165 Eh
Thermal correction to Energy 0.320650 Eh
Thermal correction to Enthalpy 0.321594 Eh
Thermal correction to Gibbs Free Energy 0.253589 Eh
Sum of electronic and zero-point Energies -919.863799 Eh
Sum of electronic and thermal Energies -919.844315 Eh
Sum of electronic and thermal Enthalpies -919.843370 Eh
Sum of electronic and thermal Free Energies -919.911376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4177 6.8193 -0.0488 8.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6903 -119.2705 -118.7835 -1.3469 1.5140 -1.4654

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