GENERAL INFO

Title: 000074338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 3
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: -1036.50784497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0517 0.9776 0.4526 3.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8731 -120.9634 -146.0154 -0.2168 4.9039 -9.0319

JOB |

Energies

Energy Value Units
SCF Done: -1036.50791587 Eh
Zero-point correction 0.351885 Eh
Thermal correction to Energy 0.373822 Eh
Thermal correction to Enthalpy 0.374767 Eh
Thermal correction to Gibbs Free Energy 0.295838 Eh
Sum of electronic and zero-point Energies -1036.156031 Eh
Sum of electronic and thermal Energies -1036.134093 Eh
Sum of electronic and thermal Enthalpies -1036.133149 Eh
Sum of electronic and thermal Free Energies -1036.212077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1005 -2.4092 0.5115 3.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6813 -115.4437 -148.0615 6.4046 -6.2642 2.8343

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