GENERAL INFO

Title: 000289833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183080
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: -811.074953532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8169 1.1322 -0.0138 3.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2562 -108.2468 -132.5290 -1.5525 -0.9612 2.1063

JOB |

Energies

Energy Value Units
SCF Done: -811.074946008 Eh
Zero-point correction 0.338220 Eh
Thermal correction to Energy 0.357564 Eh
Thermal correction to Enthalpy 0.358508 Eh
Thermal correction to Gibbs Free Energy 0.288663 Eh
Sum of electronic and zero-point Energies -810.736726 Eh
Sum of electronic and thermal Energies -810.717382 Eh
Sum of electronic and thermal Enthalpies -810.716438 Eh
Sum of electronic and thermal Free Energies -810.786283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8454 -1.0582 0.0287 3.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5404 -108.5038 -132.4563 1.3022 0.7232 2.5688

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