GENERAL INFO

Title: 000260986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158686
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: -1151.67728719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 -2.9731 0.4723 3.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4098 -158.8021 -153.8227 9.0986 7.6928 0.6336

JOB |

Energies

Energy Value Units
SCF Done: -1151.67732851 Eh
Zero-point correction 0.377279 Eh
Thermal correction to Energy 0.400783 Eh
Thermal correction to Enthalpy 0.401727 Eh
Thermal correction to Gibbs Free Energy 0.321849 Eh
Sum of electronic and zero-point Energies -1151.300050 Eh
Sum of electronic and thermal Energies -1151.276546 Eh
Sum of electronic and thermal Enthalpies -1151.275602 Eh
Sum of electronic and thermal Free Energies -1151.355479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 2.9568 -0.3624 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6723 -160.5217 -155.2178 -4.8117 -6.2324 -1.3634

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