GENERAL INFO

Title: 000180402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109515
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: -848.419348124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2283 -0.2737 0.9000 0.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1828 -123.1568 -122.0573 -3.3322 -6.2108 -2.5296

JOB |

Energies

Energy Value Units
SCF Done: -848.419337049 Eh
Zero-point correction 0.351820 Eh
Thermal correction to Energy 0.371785 Eh
Thermal correction to Enthalpy 0.372729 Eh
Thermal correction to Gibbs Free Energy 0.301290 Eh
Sum of electronic and zero-point Energies -848.067517 Eh
Sum of electronic and thermal Energies -848.047552 Eh
Sum of electronic and thermal Enthalpies -848.046608 Eh
Sum of electronic and thermal Free Energies -848.118047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2124 0.2527 -0.9102 0.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2270 -123.4016 -121.7196 3.2094 6.6228 -2.4464

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