GENERAL INFO

Title: 000091682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -846.044330289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4440 -4.7919 -0.9588 4.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6885 -125.5221 -116.8733 7.5849 4.2194 1.7240

JOB |

Energies

Energy Value Units
SCF Done: -846.044292081 Eh
Zero-point correction 0.307083 Eh
Thermal correction to Energy 0.325990 Eh
Thermal correction to Enthalpy 0.326934 Eh
Thermal correction to Gibbs Free Energy 0.255912 Eh
Sum of electronic and zero-point Energies -845.737209 Eh
Sum of electronic and thermal Energies -845.718302 Eh
Sum of electronic and thermal Enthalpies -845.717358 Eh
Sum of electronic and thermal Free Energies -845.788380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6427 -3.7132 3.1433 4.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7067 -125.6893 -118.5026 -4.4283 6.7461 3.6196

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