GENERAL INFO

Title: 000183195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -924.366408955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1289 -1.0927 -1.6899 2.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2914 -118.5753 -147.3558 2.9848 5.7713 -2.1265

JOB |

Energies

Energy Value Units
SCF Done: -924.366341463 Eh
Zero-point correction 0.355516 Eh
Thermal correction to Energy 0.373325 Eh
Thermal correction to Enthalpy 0.374269 Eh
Thermal correction to Gibbs Free Energy 0.309784 Eh
Sum of electronic and zero-point Energies -924.010825 Eh
Sum of electronic and thermal Energies -923.993017 Eh
Sum of electronic and thermal Enthalpies -923.992072 Eh
Sum of electronic and thermal Free Energies -924.056557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -1.2040 -1.6190 2.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8391 -119.0888 -146.7802 3.1238 5.4630 -4.1172

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