GENERAL INFO

Title: 000044311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20
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: -849.194557172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1223 -0.2971 -0.2248 1.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4584 -114.9081 -135.7537 1.1400 0.3005 -1.6668

JOB |

Energies

Energy Value Units
SCF Done: -849.194567722 Eh
Zero-point correction 0.347284 Eh
Thermal correction to Energy 0.365645 Eh
Thermal correction to Enthalpy 0.366589 Eh
Thermal correction to Gibbs Free Energy 0.302786 Eh
Sum of electronic and zero-point Energies -848.847284 Eh
Sum of electronic and thermal Energies -848.828923 Eh
Sum of electronic and thermal Enthalpies -848.827979 Eh
Sum of electronic and thermal Free Energies -848.891781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1224 0.2736 0.2519 1.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6969 -114.8760 -135.8066 -1.0634 -0.6923 -1.0829

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