GENERAL INFO

Title: 000270309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26O
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: -1080.08718068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4708 -0.3089 1.0787 1.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1217 -150.3323 -150.9484 1.2027 4.7828 -0.6003

JOB |

Energies

Energy Value Units
SCF Done: -1080.08716726 Eh
Zero-point correction 0.441192 Eh
Thermal correction to Energy 0.464703 Eh
Thermal correction to Enthalpy 0.465648 Eh
Thermal correction to Gibbs Free Energy 0.385425 Eh
Sum of electronic and zero-point Energies -1079.645975 Eh
Sum of electronic and thermal Energies -1079.622464 Eh
Sum of electronic and thermal Enthalpies -1079.621520 Eh
Sum of electronic and thermal Free Energies -1079.701743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3875 0.5568 -1.0105 1.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8270 -151.2306 -150.4809 -4.3152 2.4800 0.6746

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