GENERAL INFO

Title: 000135397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -924.481803714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8351 1.8726 -0.2361 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5229 -125.5061 -134.4967 2.5911 -2.7769 -0.1301

JOB |

Energies

Energy Value Units
SCF Done: -924.481814521 Eh
Zero-point correction 0.361638 Eh
Thermal correction to Energy 0.383517 Eh
Thermal correction to Enthalpy 0.384461 Eh
Thermal correction to Gibbs Free Energy 0.308997 Eh
Sum of electronic and zero-point Energies -924.120177 Eh
Sum of electronic and thermal Energies -924.098297 Eh
Sum of electronic and thermal Enthalpies -924.097353 Eh
Sum of electronic and thermal Free Energies -924.172817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8532 -1.8373 0.3492 2.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0657 -125.2647 -134.4885 -2.8157 2.8326 -0.6518

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