GENERAL INFO

Title: 000124958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90537
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: -849.153556680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.1954 -0.0565 0.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0002 -124.2134 -124.5615 -0.8386 -3.5243 -1.7131

JOB |

Energies

Energy Value Units
SCF Done: -849.153474845 Eh
Zero-point correction 0.345860 Eh
Thermal correction to Energy 0.364931 Eh
Thermal correction to Enthalpy 0.365875 Eh
Thermal correction to Gibbs Free Energy 0.297135 Eh
Sum of electronic and zero-point Energies -848.807615 Eh
Sum of electronic and thermal Energies -848.788544 Eh
Sum of electronic and thermal Enthalpies -848.787600 Eh
Sum of electronic and thermal Free Energies -848.856340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0414 -0.1921 -0.0526 0.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9953 -123.7639 -125.0341 -1.7205 3.3514 1.2072

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