GENERAL INFO

Title: 000186571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -847.043804918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8458 1.1136 0.2452 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6637 -120.3965 -124.1181 3.9066 0.2903 2.3097

JOB |

Energies

Energy Value Units
SCF Done: -847.043812879 Eh
Zero-point correction 0.321600 Eh
Thermal correction to Energy 0.337389 Eh
Thermal correction to Enthalpy 0.338333 Eh
Thermal correction to Gibbs Free Energy 0.279594 Eh
Sum of electronic and zero-point Energies -846.722213 Eh
Sum of electronic and thermal Energies -846.706424 Eh
Sum of electronic and thermal Enthalpies -846.705480 Eh
Sum of electronic and thermal Free Energies -846.764219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8489 1.1148 0.2156 2.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0242 -119.9992 -124.2385 3.8373 0.1850 2.2359

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