GENERAL INFO

Title: 000144714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79847
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: -845.996443517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0665 -0.0001 -3.4663 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3590 -107.4169 -117.6449 0.0004 -1.3467 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -845.996444142 Eh
Zero-point correction 0.309876 Eh
Thermal correction to Energy 0.327267 Eh
Thermal correction to Enthalpy 0.328211 Eh
Thermal correction to Gibbs Free Energy 0.264886 Eh
Sum of electronic and zero-point Energies -845.686568 Eh
Sum of electronic and thermal Energies -845.669177 Eh
Sum of electronic and thermal Enthalpies -845.668233 Eh
Sum of electronic and thermal Free Energies -845.731559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0981 0.0000 3.4564 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4819 -107.4167 -118.0963 -0.0004 1.6695 0.0001

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