GENERAL INFO

Title: 000292995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26O4
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: -1305.60004301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0667 -0.2796 -1.0541 1.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4348 -153.7727 -176.0473 -2.9142 0.9896 10.6583

JOB |

Energies

Energy Value Units
SCF Done: -1305.60011206 Eh
Zero-point correction 0.444864 Eh
Thermal correction to Energy 0.476210 Eh
Thermal correction to Enthalpy 0.477154 Eh
Thermal correction to Gibbs Free Energy 0.377276 Eh
Sum of electronic and zero-point Energies -1305.155248 Eh
Sum of electronic and thermal Energies -1305.123903 Eh
Sum of electronic and thermal Enthalpies -1305.122958 Eh
Sum of electronic and thermal Free Energies -1305.222836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 -0.1278 1.0974 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7095 -151.6484 -176.9597 2.1894 3.9882 -8.7090

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