GENERAL INFO

Title: 000068058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 14 O 2
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: -1224.28340857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3740 0.0000 0.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4253 -130.2134 -173.5350 0.0076 -7.9391 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1224.28340997 Eh
Zero-point correction 0.327220 Eh
Thermal correction to Energy 0.347513 Eh
Thermal correction to Enthalpy 0.348457 Eh
Thermal correction to Gibbs Free Energy 0.279413 Eh
Sum of electronic and zero-point Energies -1223.956190 Eh
Sum of electronic and thermal Energies -1223.935897 Eh
Sum of electronic and thermal Enthalpies -1223.934953 Eh
Sum of electronic and thermal Free Energies -1224.003996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3740 0.0000 0.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4998 -130.1984 -173.4603 0.0001 -7.8254 -0.0001

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