GENERAL INFO

Title: 000072740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45709
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: -846.035913931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1572 0.5941 -0.5261 0.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8215 -97.0141 -119.9313 11.3061 1.0965 3.1752

JOB |

Energies

Energy Value Units
SCF Done: -846.035949959 Eh
Zero-point correction 0.307088 Eh
Thermal correction to Energy 0.325662 Eh
Thermal correction to Enthalpy 0.326606 Eh
Thermal correction to Gibbs Free Energy 0.261981 Eh
Sum of electronic and zero-point Energies -845.728862 Eh
Sum of electronic and thermal Energies -845.710288 Eh
Sum of electronic and thermal Enthalpies -845.709344 Eh
Sum of electronic and thermal Free Energies -845.773969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1347 -0.5943 -0.5324 0.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5653 -97.3061 -119.8997 11.4984 -1.1643 -3.3905

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