GENERAL INFO

Title: 000279512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O3
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: -919.917030455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 -2.7176 -0.9292 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0014 -127.2333 -126.1994 17.9699 -0.5864 0.4247

JOB |

Energies

Energy Value Units
SCF Done: -919.917028011 Eh
Zero-point correction 0.289358 Eh
Thermal correction to Energy 0.308245 Eh
Thermal correction to Enthalpy 0.309189 Eh
Thermal correction to Gibbs Free Energy 0.238119 Eh
Sum of electronic and zero-point Energies -919.627670 Eh
Sum of electronic and thermal Energies -919.608783 Eh
Sum of electronic and thermal Enthalpies -919.607839 Eh
Sum of electronic and thermal Free Energies -919.678909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1900 -2.8463 0.3821 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1397 -127.1402 -126.2103 -18.0128 -4.3627 -0.5862

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