GENERAL INFO

Title: 000190778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -919.216280156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0573 4.0546 0.0710 4.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4043 -115.6076 -110.3457 15.2192 -8.6205 6.2751

JOB |

Energies

Energy Value Units
SCF Done: -919.216260904 Eh
Zero-point correction 0.296437 Eh
Thermal correction to Energy 0.315594 Eh
Thermal correction to Enthalpy 0.316538 Eh
Thermal correction to Gibbs Free Energy 0.248609 Eh
Sum of electronic and zero-point Energies -918.919824 Eh
Sum of electronic and thermal Energies -918.900667 Eh
Sum of electronic and thermal Enthalpies -918.899723 Eh
Sum of electronic and thermal Free Energies -918.967652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2700 -3.9870 0.2324 4.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6991 -113.3212 -111.4262 -14.0993 10.0255 5.9200

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