GENERAL INFO

Title: 000265324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O4
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: -1306.77054466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8341 -2.5786 1.0472 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4266 -169.0611 -173.5899 14.1930 16.7800 -7.3059

JOB |

Energies

Energy Value Units
SCF Done: -1306.77054262 Eh
Zero-point correction 0.477323 Eh
Thermal correction to Energy 0.503852 Eh
Thermal correction to Enthalpy 0.504796 Eh
Thermal correction to Gibbs Free Energy 0.418665 Eh
Sum of electronic and zero-point Energies -1306.293219 Eh
Sum of electronic and thermal Energies -1306.266691 Eh
Sum of electronic and thermal Enthalpies -1306.265747 Eh
Sum of electronic and thermal Free Energies -1306.351877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7450 2.8366 0.4473 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0116 -166.5430 -176.5800 10.5130 -19.3309 6.2011

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