GENERAL INFO

Title: 000288870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183840
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: -1225.66547019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 -5.7809 0.1796 5.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5933 -178.2550 -169.0337 -0.0187 8.2146 0.5607

JOB |

Energies

Energy Value Units
SCF Done: -1225.66541696 Eh
Zero-point correction 0.359305 Eh
Thermal correction to Energy 0.382028 Eh
Thermal correction to Enthalpy 0.382972 Eh
Thermal correction to Gibbs Free Energy 0.304761 Eh
Sum of electronic and zero-point Energies -1225.306112 Eh
Sum of electronic and thermal Energies -1225.283389 Eh
Sum of electronic and thermal Enthalpies -1225.282445 Eh
Sum of electronic and thermal Free Energies -1225.360656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 5.7829 0.0227 5.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1533 -178.3231 -170.4515 0.0015 2.3566 -0.0985

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