GENERAL INFO

Title: 000088403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 O 4
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: -1305.57641697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9353 -1.7018 -2.6640 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1863 -160.5248 -179.8096 4.9579 16.8520 5.8272

JOB |

Energies

Energy Value Units
SCF Done: -1305.57645311 Eh
Zero-point correction 0.452690 Eh
Thermal correction to Energy 0.480735 Eh
Thermal correction to Enthalpy 0.481679 Eh
Thermal correction to Gibbs Free Energy 0.387389 Eh
Sum of electronic and zero-point Energies -1305.123764 Eh
Sum of electronic and thermal Energies -1305.095718 Eh
Sum of electronic and thermal Enthalpies -1305.094774 Eh
Sum of electronic and thermal Free Energies -1305.189064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0106 -1.7489 -2.6050 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6601 -159.7214 -180.0297 5.2744 16.4383 5.8939

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