GENERAL INFO

Title: 000285953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14O4
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: -1222.32025409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 0.0544 -0.2521 1.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8275 -158.6806 -157.6895 -0.0016 4.8696 0.3010

JOB |

Energies

Energy Value Units
SCF Done: -1222.32020018 Eh
Zero-point correction 0.309591 Eh
Thermal correction to Energy 0.329858 Eh
Thermal correction to Enthalpy 0.330802 Eh
Thermal correction to Gibbs Free Energy 0.261916 Eh
Sum of electronic and zero-point Energies -1222.010609 Eh
Sum of electronic and thermal Energies -1221.990342 Eh
Sum of electronic and thermal Enthalpies -1221.989398 Eh
Sum of electronic and thermal Free Energies -1222.058284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1271 0.0088 -0.1829 1.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5605 -158.6779 -157.0793 0.0114 -4.8126 -0.0477

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