GENERAL INFO

Title: 000265891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3
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: -805.824455812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3615 -6.0912 0.4259 6.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0873 -120.4855 -107.3503 -1.5469 -1.5640 2.0066

JOB |

Energies

Energy Value Units
SCF Done: -805.824442277 Eh
Zero-point correction 0.271951 Eh
Thermal correction to Energy 0.288787 Eh
Thermal correction to Enthalpy 0.289731 Eh
Thermal correction to Gibbs Free Energy 0.228077 Eh
Sum of electronic and zero-point Energies -805.552492 Eh
Sum of electronic and thermal Energies -805.535655 Eh
Sum of electronic and thermal Enthalpies -805.534711 Eh
Sum of electronic and thermal Free Energies -805.596365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1418 -6.1103 0.2458 6.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0215 -120.8161 -107.2034 0.7354 -1.9676 1.6542

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