GENERAL INFO

Title: 000280765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176439
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: -1306.73757457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1156 -1.5418 -0.2967 1.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6587 -156.5947 -181.4299 2.1397 -13.3239 1.3833

JOB |

Energies

Energy Value Units
SCF Done: -1306.73748211 Eh
Zero-point correction 0.469254 Eh
Thermal correction to Energy 0.497886 Eh
Thermal correction to Enthalpy 0.498830 Eh
Thermal correction to Gibbs Free Energy 0.405789 Eh
Sum of electronic and zero-point Energies -1306.268228 Eh
Sum of electronic and thermal Energies -1306.239596 Eh
Sum of electronic and thermal Enthalpies -1306.238652 Eh
Sum of electronic and thermal Free Energies -1306.331693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0457 -1.5152 0.4230 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0583 -157.1188 -178.5357 -3.8111 -13.9566 -3.2393

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