GENERAL INFO

Title: 000249336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.166038984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8459 -1.0806 5.7277 8.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4149 -130.4296 -148.9138 9.8142 -5.8374 6.3337

JOB |

Energies

Energy Value Units
SCF Done: -966.166041504 Eh
Zero-point correction 0.439323 Eh
Thermal correction to Energy 0.461025 Eh
Thermal correction to Enthalpy 0.461969 Eh
Thermal correction to Gibbs Free Energy 0.389982 Eh
Sum of electronic and zero-point Energies -965.726718 Eh
Sum of electronic and thermal Energies -965.705016 Eh
Sum of electronic and thermal Enthalpies -965.704072 Eh
Sum of electronic and thermal Free Energies -965.776059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8668 1.5621 5.5938 8.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3907 -131.6919 -148.1323 10.8307 5.5922 -7.6527

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