GENERAL INFO

Title: 000184771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1110.73819941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8736 2.0880 5.7458 7.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0934 -128.0591 -138.7183 14.8633 18.1296 -5.2013

JOB |

Energies

Energy Value Units
SCF Done: -1110.73824136 Eh
Zero-point correction 0.345747 Eh
Thermal correction to Energy 0.369038 Eh
Thermal correction to Enthalpy 0.369982 Eh
Thermal correction to Gibbs Free Energy 0.291453 Eh
Sum of electronic and zero-point Energies -1110.392495 Eh
Sum of electronic and thermal Energies -1110.369204 Eh
Sum of electronic and thermal Enthalpies -1110.368259 Eh
Sum of electronic and thermal Free Energies -1110.446789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2841 -1.3949 5.6632 7.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5440 -124.5048 -137.4340 7.7797 -19.1124 1.5755

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