GENERAL INFO

Title: 000283199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18
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: -809.876679672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1654 -0.1252 -0.1473 0.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7063 -115.9740 -118.3141 -0.1255 1.5904 -0.8595

JOB |

Energies

Energy Value Units
SCF Done: -809.876742464 Eh
Zero-point correction 0.317736 Eh
Thermal correction to Energy 0.335153 Eh
Thermal correction to Enthalpy 0.336097 Eh
Thermal correction to Gibbs Free Energy 0.271724 Eh
Sum of electronic and zero-point Energies -809.559006 Eh
Sum of electronic and thermal Energies -809.541590 Eh
Sum of electronic and thermal Enthalpies -809.540646 Eh
Sum of electronic and thermal Free Energies -809.605018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1547 0.1053 -0.1722 0.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0964 -115.3243 -118.5720 0.6890 0.9145 1.2263

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