GENERAL INFO

Title: 000094341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -998.706520861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6964 -2.5592 -0.5631 3.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8706 -126.3334 -121.5794 2.3640 -15.2973 -2.6661

JOB |

Energies

Energy Value Units
SCF Done: -998.706448353 Eh
Zero-point correction 0.357752 Eh
Thermal correction to Energy 0.380293 Eh
Thermal correction to Enthalpy 0.381237 Eh
Thermal correction to Gibbs Free Energy 0.306663 Eh
Sum of electronic and zero-point Energies -998.348696 Eh
Sum of electronic and thermal Energies -998.326156 Eh
Sum of electronic and thermal Enthalpies -998.325211 Eh
Sum of electronic and thermal Free Energies -998.399786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 -2.5580 0.3585 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0616 -126.8936 -118.3787 -1.7257 -14.6510 2.8054

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