GENERAL INFO

Title: 000073190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44875
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: -1110.73980364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4860 1.4279 3.7472 4.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6887 -134.9303 -138.2225 11.3612 15.5865 -16.9939

JOB |

Energies

Energy Value Units
SCF Done: -1110.73978717 Eh
Zero-point correction 0.346045 Eh
Thermal correction to Energy 0.369286 Eh
Thermal correction to Enthalpy 0.370230 Eh
Thermal correction to Gibbs Free Energy 0.292350 Eh
Sum of electronic and zero-point Energies -1110.393742 Eh
Sum of electronic and thermal Energies -1110.370501 Eh
Sum of electronic and thermal Enthalpies -1110.369557 Eh
Sum of electronic and thermal Free Energies -1110.447437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5674 -0.7468 3.9289 4.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8040 -127.4356 -143.4805 5.4482 -20.4342 12.4942

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