GENERAL INFO

Title: 000002605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 O 3
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: -1230.46035242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7046 -3.7604 0.9756 5.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4447 -183.8683 -166.1562 0.2955 10.2843 -3.9813

JOB |

Energies

Energy Value Units
SCF Done: -1230.46034656 Eh
Zero-point correction 0.447688 Eh
Thermal correction to Energy 0.473267 Eh
Thermal correction to Enthalpy 0.474211 Eh
Thermal correction to Gibbs Free Energy 0.392111 Eh
Sum of electronic and zero-point Energies -1230.012659 Eh
Sum of electronic and thermal Energies -1229.987080 Eh
Sum of electronic and thermal Enthalpies -1229.986135 Eh
Sum of electronic and thermal Free Energies -1230.068235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6850 -3.7701 -1.0110 5.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2736 -184.6586 -166.0783 0.2302 10.4364 3.6319

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