GENERAL INFO

Title: 000100424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -848.428054114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 2.1972 0.0114 2.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2867 -103.8413 -121.4015 0.0313 -1.9633 0.0936

JOB |

Energies

Energy Value Units
SCF Done: -848.428049868 Eh
Zero-point correction 0.352005 Eh
Thermal correction to Energy 0.372058 Eh
Thermal correction to Enthalpy 0.373002 Eh
Thermal correction to Gibbs Free Energy 0.302603 Eh
Sum of electronic and zero-point Energies -848.076045 Eh
Sum of electronic and thermal Energies -848.055992 Eh
Sum of electronic and thermal Enthalpies -848.055048 Eh
Sum of electronic and thermal Free Energies -848.125447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -2.1973 0.0022 2.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1158 -103.4243 -121.5734 0.0080 1.6141 -0.0125

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