GENERAL INFO

Title: 000249659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18O3
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: -1225.63038764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 3.0144 -0.3074 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2077 -175.6076 -163.9496 -3.0259 -34.3921 0.5402

JOB |

Energies

Energy Value Units
SCF Done: -1225.63037517 Eh
Zero-point correction 0.359322 Eh
Thermal correction to Energy 0.382835 Eh
Thermal correction to Enthalpy 0.383779 Eh
Thermal correction to Gibbs Free Energy 0.302536 Eh
Sum of electronic and zero-point Energies -1225.271053 Eh
Sum of electronic and thermal Energies -1225.247540 Eh
Sum of electronic and thermal Enthalpies -1225.246596 Eh
Sum of electronic and thermal Free Energies -1225.327840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -0.0650 3.0290 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7801 -169.3843 -173.9165 31.7198 0.8467 0.0772

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