GENERAL INFO

Title: 000136410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16
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: -808.749525192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3027 -0.0247 -0.0336 0.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9423 -112.9128 -120.2556 -4.0328 -3.9556 2.7040

JOB |

Energies

Energy Value Units
SCF Done: -808.749531768 Eh
Zero-point correction 0.298831 Eh
Thermal correction to Energy 0.314479 Eh
Thermal correction to Enthalpy 0.315424 Eh
Thermal correction to Gibbs Free Energy 0.254197 Eh
Sum of electronic and zero-point Energies -808.450700 Eh
Sum of electronic and thermal Energies -808.435052 Eh
Sum of electronic and thermal Enthalpies -808.434108 Eh
Sum of electronic and thermal Free Energies -808.495335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 0.0344 0.0388 0.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5472 -113.1228 -120.4394 4.0397 3.8300 2.4485

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