GENERAL INFO

Title: 000264276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26O4
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: -1305.58254732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5371 0.6189 -2.3974 2.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2601 -173.9132 -178.5113 -3.9090 0.6055 -7.5532

JOB |

Energies

Energy Value Units
SCF Done: -1305.58255489 Eh
Zero-point correction 0.450652 Eh
Thermal correction to Energy 0.479326 Eh
Thermal correction to Enthalpy 0.480270 Eh
Thermal correction to Gibbs Free Energy 0.384163 Eh
Sum of electronic and zero-point Energies -1305.131903 Eh
Sum of electronic and thermal Energies -1305.103229 Eh
Sum of electronic and thermal Enthalpies -1305.102284 Eh
Sum of electronic and thermal Free Energies -1305.198392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4888 -0.6735 -2.3926 2.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0669 -173.8639 -178.0061 1.7285 -1.8874 8.0060

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