GENERAL INFO

Title: 000141203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 1
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: -772.072904408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7549 -0.1399 3.2135 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9455 -100.8199 -125.7972 0.3512 -2.6126 0.2312

JOB |

Energies

Energy Value Units
SCF Done: -772.072894433 Eh
Zero-point correction 0.330572 Eh
Thermal correction to Energy 0.346549 Eh
Thermal correction to Enthalpy 0.347493 Eh
Thermal correction to Gibbs Free Energy 0.288366 Eh
Sum of electronic and zero-point Energies -771.742323 Eh
Sum of electronic and thermal Energies -771.726346 Eh
Sum of electronic and thermal Enthalpies -771.725402 Eh
Sum of electronic and thermal Free Energies -771.784529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8289 -0.1783 -3.1702 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3860 -100.8293 -125.8003 -0.3572 -2.5874 -0.4295

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