GENERAL INFO

Title: 000272853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.247031047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3670 0.5713 -3.1073 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9207 -123.6314 -132.1710 0.4391 -7.7125 -6.3242

JOB |

Energies

Energy Value Units
SCF Done: -886.247049091 Eh
Zero-point correction 0.347543 Eh
Thermal correction to Energy 0.365435 Eh
Thermal correction to Enthalpy 0.366379 Eh
Thermal correction to Gibbs Free Energy 0.299494 Eh
Sum of electronic and zero-point Energies -885.899506 Eh
Sum of electronic and thermal Energies -885.881614 Eh
Sum of electronic and thermal Enthalpies -885.880670 Eh
Sum of electronic and thermal Free Energies -885.947556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2679 -0.0177 -3.2005 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4373 -126.2477 -130.1601 -0.7204 -7.3246 -7.3046

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