GENERAL INFO

Title: 000165441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103824
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: -920.149642464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9112 1.9556 1.3332 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7605 -108.1536 -116.4849 -0.1333 5.6001 1.0133

JOB |

Energies

Energy Value Units
SCF Done: -920.149671698 Eh
Zero-point correction 0.302596 Eh
Thermal correction to Energy 0.323001 Eh
Thermal correction to Enthalpy 0.323946 Eh
Thermal correction to Gibbs Free Energy 0.253434 Eh
Sum of electronic and zero-point Energies -919.847076 Eh
Sum of electronic and thermal Energies -919.826670 Eh
Sum of electronic and thermal Enthalpies -919.825726 Eh
Sum of electronic and thermal Free Energies -919.896238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0015 2.2899 0.4296 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7627 -108.3787 -116.0618 2.6032 4.8141 -2.2710

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