GENERAL INFO

Title: 000286391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18
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: -886.013962060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0959 -0.0741 -0.0921 0.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0320 -121.9802 -129.6536 0.6122 -3.7074 -4.9248

JOB |

Energies

Energy Value Units
SCF Done: -886.013909100 Eh
Zero-point correction 0.332202 Eh
Thermal correction to Energy 0.349389 Eh
Thermal correction to Enthalpy 0.350333 Eh
Thermal correction to Gibbs Free Energy 0.286542 Eh
Sum of electronic and zero-point Energies -885.681707 Eh
Sum of electronic and thermal Energies -885.664521 Eh
Sum of electronic and thermal Enthalpies -885.663576 Eh
Sum of electronic and thermal Free Energies -885.727367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1008 0.0404 0.1076 0.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6177 -121.7463 -131.3084 -2.6882 4.0951 -2.8108

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