GENERAL INFO

Title: 000164676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 3
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: -959.243384480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3298 -4.9522 0.3998 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1100 -138.8555 -129.5209 -12.2799 0.3090 1.1373

JOB |

Energies

Energy Value Units
SCF Done: -959.243383602 Eh
Zero-point correction 0.318916 Eh
Thermal correction to Energy 0.338205 Eh
Thermal correction to Enthalpy 0.339149 Eh
Thermal correction to Gibbs Free Energy 0.271974 Eh
Sum of electronic and zero-point Energies -958.924467 Eh
Sum of electronic and thermal Energies -958.905179 Eh
Sum of electronic and thermal Enthalpies -958.904235 Eh
Sum of electronic and thermal Free Energies -958.971409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3533 -4.9439 0.3634 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6950 -138.6874 -129.5065 -12.9070 0.3108 1.0566

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