GENERAL INFO

Title: 000189403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.592508824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5458 2.0208 -1.8157 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3528 -140.4708 -126.3214 -11.0518 -12.9180 -2.4195

JOB |

Energies

Energy Value Units
SCF Done: -923.592523237 Eh
Zero-point correction 0.356974 Eh
Thermal correction to Energy 0.377271 Eh
Thermal correction to Enthalpy 0.378215 Eh
Thermal correction to Gibbs Free Energy 0.309823 Eh
Sum of electronic and zero-point Energies -923.235549 Eh
Sum of electronic and thermal Energies -923.215252 Eh
Sum of electronic and thermal Enthalpies -923.214308 Eh
Sum of electronic and thermal Free Energies -923.282701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5658 -2.0171 1.7800 4.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2680 -140.6887 -126.8149 10.1759 13.0474 -3.2746

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