GENERAL INFO

Title: 000178302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 5
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: -1111.89448921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1814 0.7336 -1.2626 3.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6870 -142.9997 -140.2737 19.4054 -23.0993 4.4657

JOB |

Energies

Energy Value Units
SCF Done: -1111.89438108 Eh
Zero-point correction 0.375448 Eh
Thermal correction to Energy 0.396029 Eh
Thermal correction to Enthalpy 0.396973 Eh
Thermal correction to Gibbs Free Energy 0.326643 Eh
Sum of electronic and zero-point Energies -1111.518933 Eh
Sum of electronic and thermal Energies -1111.498352 Eh
Sum of electronic and thermal Enthalpies -1111.497408 Eh
Sum of electronic and thermal Free Energies -1111.567738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2097 0.3778 1.3445 3.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4830 -140.0594 -141.4957 -14.3228 -25.6830 -3.2218

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