GENERAL INFO

Title: 000160895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 3
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: -1149.52482345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2521 -0.5945 -1.5669 2.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3077 -146.3700 -159.3091 -9.0833 -1.1961 0.1071

JOB |

Energies

Energy Value Units
SCF Done: -1149.52484412 Eh
Zero-point correction 0.346058 Eh
Thermal correction to Energy 0.368404 Eh
Thermal correction to Enthalpy 0.369348 Eh
Thermal correction to Gibbs Free Energy 0.290406 Eh
Sum of electronic and zero-point Energies -1149.178787 Eh
Sum of electronic and thermal Energies -1149.156440 Eh
Sum of electronic and thermal Enthalpies -1149.155496 Eh
Sum of electronic and thermal Free Energies -1149.234438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2401 -0.7235 1.5296 2.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3493 -145.1220 -159.3100 10.7933 -0.5865 -0.0828

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