GENERAL INFO

Title: 000263977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.855069230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9737 -4.1084 0.3754 8.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3931 -105.0280 -119.4475 3.0347 -2.1283 -0.4296

JOB |

Energies

Energy Value Units
SCF Done: -844.855070889 Eh
Zero-point correction 0.288901 Eh
Thermal correction to Energy 0.305148 Eh
Thermal correction to Enthalpy 0.306092 Eh
Thermal correction to Gibbs Free Energy 0.245233 Eh
Sum of electronic and zero-point Energies -844.566170 Eh
Sum of electronic and thermal Energies -844.549923 Eh
Sum of electronic and thermal Enthalpies -844.548979 Eh
Sum of electronic and thermal Free Energies -844.609837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9960 4.0678 0.4014 8.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9768 -105.4591 -119.4733 3.4295 2.2351 0.3624

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