GENERAL INFO

Title: 000028924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22724
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: -770.690028223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8354 -0.0013 0.1576 0.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9483 -109.8414 -113.8357 0.0445 4.9612 -0.0602

JOB |

Energies

Energy Value Units
SCF Done: -770.690030216 Eh
Zero-point correction 0.291188 Eh
Thermal correction to Energy 0.307094 Eh
Thermal correction to Enthalpy 0.308038 Eh
Thermal correction to Gibbs Free Energy 0.245487 Eh
Sum of electronic and zero-point Energies -770.398842 Eh
Sum of electronic and thermal Energies -770.382936 Eh
Sum of electronic and thermal Enthalpies -770.381992 Eh
Sum of electronic and thermal Free Energies -770.444544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8359 -0.0023 -0.1551 0.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0953 -109.8406 -113.8143 0.0028 5.0257 0.0268

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