GENERAL INFO

Title: 000144715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -885.256045322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2690 -0.0676 -0.3269 1.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0423 -109.2019 -128.3133 -1.9170 0.9443 -8.8115

JOB |

Energies

Energy Value Units
SCF Done: -885.256043249 Eh
Zero-point correction 0.337399 Eh
Thermal correction to Energy 0.356402 Eh
Thermal correction to Enthalpy 0.357346 Eh
Thermal correction to Gibbs Free Energy 0.291000 Eh
Sum of electronic and zero-point Energies -884.918644 Eh
Sum of electronic and thermal Energies -884.899641 Eh
Sum of electronic and thermal Enthalpies -884.898697 Eh
Sum of electronic and thermal Free Energies -884.965044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2685 0.0004 0.3349 1.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0095 -108.9241 -128.7970 2.1726 1.2253 8.2142

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