GENERAL INFO

Title: 000273187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
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: -925.723179621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1048 -2.4496 0.9317 6.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1840 -125.3722 -129.9146 13.3585 10.4081 1.3191

JOB |

Energies

Energy Value Units
SCF Done: -925.723049432 Eh
Zero-point correction 0.388465 Eh
Thermal correction to Energy 0.408723 Eh
Thermal correction to Enthalpy 0.409667 Eh
Thermal correction to Gibbs Free Energy 0.339545 Eh
Sum of electronic and zero-point Energies -925.334584 Eh
Sum of electronic and thermal Energies -925.314327 Eh
Sum of electronic and thermal Enthalpies -925.313382 Eh
Sum of electronic and thermal Free Energies -925.383504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1067 -2.3028 1.2447 6.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5612 -124.9171 -130.1010 14.4421 8.0641 0.7525

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