GENERAL INFO

Title: 000019430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -770.705388058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1958 -0.3901 -0.1040 0.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8642 -100.6986 -125.6006 0.9238 -0.3351 -1.9302

JOB |

Energies

Energy Value Units
SCF Done: -770.705421613 Eh
Zero-point correction 0.293348 Eh
Thermal correction to Energy 0.308615 Eh
Thermal correction to Enthalpy 0.309560 Eh
Thermal correction to Gibbs Free Energy 0.251103 Eh
Sum of electronic and zero-point Energies -770.412074 Eh
Sum of electronic and thermal Energies -770.396806 Eh
Sum of electronic and thermal Enthalpies -770.395862 Eh
Sum of electronic and thermal Free Energies -770.454319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2095 0.3838 0.1002 0.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8229 -100.8400 -125.5685 -0.8852 0.5131 -2.1254

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