GENERAL INFO

Title: 000188864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 O 4
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: -1302.02930119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2555 -0.2714 -0.0672 2.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6134 -167.2913 -165.7179 2.3439 0.3047 2.5437

JOB |

Energies

Energy Value Units
SCF Done: -1302.02929098 Eh
Zero-point correction 0.386194 Eh
Thermal correction to Energy 0.411715 Eh
Thermal correction to Enthalpy 0.412659 Eh
Thermal correction to Gibbs Free Energy 0.327664 Eh
Sum of electronic and zero-point Energies -1301.643097 Eh
Sum of electronic and thermal Energies -1301.617576 Eh
Sum of electronic and thermal Enthalpies -1301.616632 Eh
Sum of electronic and thermal Free Energies -1301.701627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 -0.2193 -0.0064 2.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9002 -166.3013 -166.5554 -2.2491 -0.0120 -2.6839

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