GENERAL INFO

Title: 000241606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
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: -846.017429399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 1.1038 1.2061 1.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5341 -122.0479 -108.2849 8.4282 7.4069 -5.1183

JOB |

Energies

Energy Value Units
SCF Done: -846.017392900 Eh
Zero-point correction 0.306251 Eh
Thermal correction to Energy 0.325146 Eh
Thermal correction to Enthalpy 0.326090 Eh
Thermal correction to Gibbs Free Energy 0.256516 Eh
Sum of electronic and zero-point Energies -845.711142 Eh
Sum of electronic and thermal Energies -845.692247 Eh
Sum of electronic and thermal Enthalpies -845.691303 Eh
Sum of electronic and thermal Free Energies -845.760877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6737 1.0871 -1.1717 1.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1115 -120.2706 -108.2061 -9.6864 7.4417 3.8495

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