GENERAL INFO

Title: 000220560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14O3
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: -1147.13317965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3279 -0.0009 0.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3675 -134.0449 -142.0818 -0.0086 -0.0277 -0.0149

JOB |

Energies

Energy Value Units
SCF Done: -1147.13317965 Eh
Zero-point correction 0.304151 Eh
Thermal correction to Energy 0.323108 Eh
Thermal correction to Enthalpy 0.324052 Eh
Thermal correction to Gibbs Free Energy 0.255840 Eh
Sum of electronic and zero-point Energies -1146.829029 Eh
Sum of electronic and thermal Energies -1146.810072 Eh
Sum of electronic and thermal Enthalpies -1146.809128 Eh
Sum of electronic and thermal Free Energies -1146.877340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3279 0.0009 0.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3675 -134.0538 -142.0818 0.0030 -0.0285 0.0144

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