GENERAL INFO

Title: 000243743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147456
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: -811.119861877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3338 -0.3231 0.2903 0.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5295 -117.9840 -117.1040 -0.2378 0.2692 0.1472

JOB |

Energies

Energy Value Units
SCF Done: -811.119782117 Eh
Zero-point correction 0.339682 Eh
Thermal correction to Energy 0.357643 Eh
Thermal correction to Enthalpy 0.358587 Eh
Thermal correction to Gibbs Free Energy 0.291549 Eh
Sum of electronic and zero-point Energies -810.780100 Eh
Sum of electronic and thermal Energies -810.762139 Eh
Sum of electronic and thermal Enthalpies -810.761195 Eh
Sum of electronic and thermal Free Energies -810.828233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3586 -0.2936 0.2916 0.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5478 -118.0197 -117.0961 -0.0811 0.2424 0.1555

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