GENERAL INFO

Title: 000264084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167203
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: -919.942962267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1310 -2.7939 1.8583 4.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8079 -112.4020 -127.9647 -8.5977 6.2519 2.9244

JOB |

Energies

Energy Value Units
SCF Done: -919.942954401 Eh
Zero-point correction 0.287520 Eh
Thermal correction to Energy 0.307354 Eh
Thermal correction to Enthalpy 0.308298 Eh
Thermal correction to Gibbs Free Energy 0.236009 Eh
Sum of electronic and zero-point Energies -919.655435 Eh
Sum of electronic and thermal Energies -919.635601 Eh
Sum of electronic and thermal Enthalpies -919.634657 Eh
Sum of electronic and thermal Free Energies -919.706945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1139 2.7365 1.9689 4.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3959 -111.9347 -128.4902 -7.8941 -6.5372 -2.4801

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