GENERAL INFO

Title: 000113526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87556
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: -920.240603614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 -0.0228 -0.4019 0.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3544 -128.8343 -118.3090 -3.2529 4.3432 3.0243

JOB |

Energies

Energy Value Units
SCF Done: -920.240604163 Eh
Zero-point correction 0.306244 Eh
Thermal correction to Energy 0.324994 Eh
Thermal correction to Enthalpy 0.325938 Eh
Thermal correction to Gibbs Free Energy 0.256539 Eh
Sum of electronic and zero-point Energies -919.934360 Eh
Sum of electronic and thermal Energies -919.915610 Eh
Sum of electronic and thermal Enthalpies -919.914666 Eh
Sum of electronic and thermal Free Energies -919.984066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8296 0.0226 0.4098 0.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5499 -128.8281 -118.2594 3.2890 -4.4287 2.9969

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