GENERAL INFO

Title: 000278637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O2
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: -963.796957911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5543 1.3227 2.8886 4.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1051 -130.3895 -136.0592 -1.7278 -2.1791 -3.2607

JOB |

Energies

Energy Value Units
SCF Done: -963.796861353 Eh
Zero-point correction 0.394681 Eh
Thermal correction to Energy 0.414444 Eh
Thermal correction to Enthalpy 0.415388 Eh
Thermal correction to Gibbs Free Energy 0.345104 Eh
Sum of electronic and zero-point Energies -963.402181 Eh
Sum of electronic and thermal Energies -963.382417 Eh
Sum of electronic and thermal Enthalpies -963.381473 Eh
Sum of electronic and thermal Free Energies -963.451758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5182 -0.5227 3.1630 4.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9776 -129.1465 -137.1684 -0.9374 2.1765 1.4207

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