GENERAL INFO

Title: 000219630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O2
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: -1151.70042303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3149 0.5259 4.1248 4.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3767 -147.2563 -161.9354 2.9821 14.4005 -11.6980

JOB |

Energies

Energy Value Units
SCF Done: -1151.70043926 Eh
Zero-point correction 0.379733 Eh
Thermal correction to Energy 0.401723 Eh
Thermal correction to Enthalpy 0.402667 Eh
Thermal correction to Gibbs Free Energy 0.326894 Eh
Sum of electronic and zero-point Energies -1151.320706 Eh
Sum of electronic and thermal Energies -1151.298717 Eh
Sum of electronic and thermal Enthalpies -1151.297772 Eh
Sum of electronic and thermal Free Energies -1151.373545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1958 -0.7740 -4.1515 4.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3174 -148.4678 -161.6371 -3.4587 -13.5826 -12.7200

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