GENERAL INFO

Title: 000283917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18O3
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: -1149.50253968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2866 1.1800 1.2443 2.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3096 -143.2818 -155.3791 -0.1678 -4.1832 -4.0200

JOB |

Energies

Energy Value Units
SCF Done: -1149.50248919 Eh
Zero-point correction 0.346540 Eh
Thermal correction to Energy 0.369550 Eh
Thermal correction to Enthalpy 0.370494 Eh
Thermal correction to Gibbs Free Energy 0.289871 Eh
Sum of electronic and zero-point Energies -1149.155950 Eh
Sum of electronic and thermal Energies -1149.132939 Eh
Sum of electronic and thermal Enthalpies -1149.131995 Eh
Sum of electronic and thermal Free Energies -1149.212618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1245 1.4899 -1.1980 2.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5376 -141.9529 -155.7027 3.3709 -3.2419 1.9952

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