GENERAL INFO

Title: 000245347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148536
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: -886.017002175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0566 -0.2988 -0.0005 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5039 -123.5363 -136.8709 1.1349 0.0032 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -886.017000681 Eh
Zero-point correction 0.329646 Eh
Thermal correction to Energy 0.347289 Eh
Thermal correction to Enthalpy 0.348233 Eh
Thermal correction to Gibbs Free Energy 0.281767 Eh
Sum of electronic and zero-point Energies -885.687355 Eh
Sum of electronic and thermal Energies -885.669712 Eh
Sum of electronic and thermal Enthalpies -885.668768 Eh
Sum of electronic and thermal Free Energies -885.735234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0571 -0.2987 -0.0001 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4989 -123.5462 -136.8709 1.1259 0.0016 0.0035

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