GENERAL INFO

Title: 000298643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18
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: -847.964213458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3326 0.1293 0.4427 0.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9662 -123.9774 -120.0089 1.6563 2.6311 -2.2322

JOB |

Energies

Energy Value Units
SCF Done: -847.964221552 Eh
Zero-point correction 0.324122 Eh
Thermal correction to Energy 0.341939 Eh
Thermal correction to Enthalpy 0.342883 Eh
Thermal correction to Gibbs Free Energy 0.277848 Eh
Sum of electronic and zero-point Energies -847.640100 Eh
Sum of electronic and thermal Energies -847.622283 Eh
Sum of electronic and thermal Enthalpies -847.621339 Eh
Sum of electronic and thermal Free Energies -847.686373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3467 -0.1085 0.4373 0.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6828 -124.3191 -119.9776 1.1323 -2.3674 2.3775

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