GENERAL INFO

Title: 000243745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20
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: -811.120432325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7787 -0.2314 -0.3226 0.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7319 -118.6285 -117.2572 -0.7879 -1.3336 -0.4771

JOB |

Energies

Energy Value Units
SCF Done: -811.120385302 Eh
Zero-point correction 0.339833 Eh
Thermal correction to Energy 0.358544 Eh
Thermal correction to Enthalpy 0.359488 Eh
Thermal correction to Gibbs Free Energy 0.290417 Eh
Sum of electronic and zero-point Energies -810.780553 Eh
Sum of electronic and thermal Energies -810.761842 Eh
Sum of electronic and thermal Enthalpies -810.760897 Eh
Sum of electronic and thermal Free Energies -810.829968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8040 0.1473 0.3074 0.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6834 -118.7782 -117.2963 0.3387 1.1691 -0.6049

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