GENERAL INFO

Title: 000220292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O2
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: -962.593605906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3251 2.8200 -0.4904 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9829 -143.4796 -129.4505 0.5380 -2.7181 6.5959

JOB |

Energies

Energy Value Units
SCF Done: -962.593709842 Eh
Zero-point correction 0.369584 Eh
Thermal correction to Energy 0.391239 Eh
Thermal correction to Enthalpy 0.392183 Eh
Thermal correction to Gibbs Free Energy 0.318478 Eh
Sum of electronic and zero-point Energies -962.224126 Eh
Sum of electronic and thermal Energies -962.202471 Eh
Sum of electronic and thermal Enthalpies -962.201526 Eh
Sum of electronic and thermal Free Energies -962.275232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6786 -2.6321 -0.4579 3.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4766 -143.5616 -129.3107 2.0817 3.4457 -5.1080

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