GENERAL INFO

Title: 000242690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O5
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: -1109.52749962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3857 -0.9049 1.5739 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4479 -145.8382 -130.4496 5.3570 8.2761 6.9264

JOB |

Energies

Energy Value Units
SCF Done: -1109.52745775 Eh
Zero-point correction 0.325269 Eh
Thermal correction to Energy 0.347916 Eh
Thermal correction to Enthalpy 0.348860 Eh
Thermal correction to Gibbs Free Energy 0.272138 Eh
Sum of electronic and zero-point Energies -1109.202189 Eh
Sum of electronic and thermal Energies -1109.179541 Eh
Sum of electronic and thermal Enthalpies -1109.178597 Eh
Sum of electronic and thermal Free Energies -1109.255320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5003 -1.0741 0.6614 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7244 -148.2916 -128.9728 2.9490 9.6141 -0.1512

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