GENERAL INFO

Title: 000003049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2178
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: -846.005617663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.3721 -0.0002 0.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7282 -112.3632 -107.2530 -0.0034 -19.2962 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -846.005628211 Eh
Zero-point correction 0.305272 Eh
Thermal correction to Energy 0.324527 Eh
Thermal correction to Enthalpy 0.325471 Eh
Thermal correction to Gibbs Free Energy 0.257370 Eh
Sum of electronic and zero-point Energies -845.700356 Eh
Sum of electronic and thermal Energies -845.681101 Eh
Sum of electronic and thermal Enthalpies -845.680157 Eh
Sum of electronic and thermal Free Energies -845.748258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.3721 -0.0002 0.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6164 -112.3408 -113.3632 0.0090 19.0340 0.0173

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