GENERAL INFO

Title: 000003054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -847.217838935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2814 -1.6415 -0.1141 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8559 -118.1127 -112.4525 -0.2038 19.0478 -0.5989

JOB |

Energies

Energy Value Units
SCF Done: -847.217864059 Eh
Zero-point correction 0.328540 Eh
Thermal correction to Energy 0.348332 Eh
Thermal correction to Enthalpy 0.349276 Eh
Thermal correction to Gibbs Free Energy 0.279660 Eh
Sum of electronic and zero-point Energies -846.889324 Eh
Sum of electronic and thermal Energies -846.869532 Eh
Sum of electronic and thermal Enthalpies -846.868588 Eh
Sum of electronic and thermal Free Energies -846.938205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3529 1.6280 0.1085 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4883 -118.0273 -112.8269 0.4081 -19.0260 -1.3137

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