GENERAL INFO

Title: 000061051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45137
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: -846.038886485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9782 1.9981 0.0276 2.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1570 -118.3527 -116.0027 -3.1117 -0.0654 0.0598

JOB |

Energies

Energy Value Units
SCF Done: -846.038887808 Eh
Zero-point correction 0.308641 Eh
Thermal correction to Energy 0.327256 Eh
Thermal correction to Enthalpy 0.328200 Eh
Thermal correction to Gibbs Free Energy 0.256069 Eh
Sum of electronic and zero-point Energies -845.730247 Eh
Sum of electronic and thermal Energies -845.711632 Eh
Sum of electronic and thermal Enthalpies -845.710688 Eh
Sum of electronic and thermal Free Energies -845.782819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9875 1.9937 -0.0022 2.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0321 -118.2953 -116.0044 3.1089 0.0282 -0.0745

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