GENERAL INFO

Title: 000264278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26O4
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: -1343.63211218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0299 2.1014 -1.2633 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7906 -177.1739 -185.5619 13.9823 4.2453 2.8437

JOB |

Energies

Energy Value Units
SCF Done: -1343.63209863 Eh
Zero-point correction 0.460076 Eh
Thermal correction to Energy 0.487484 Eh
Thermal correction to Enthalpy 0.488428 Eh
Thermal correction to Gibbs Free Energy 0.397935 Eh
Sum of electronic and zero-point Energies -1343.172022 Eh
Sum of electronic and thermal Energies -1343.144614 Eh
Sum of electronic and thermal Enthalpies -1343.143670 Eh
Sum of electronic and thermal Free Energies -1343.234164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0456 2.0983 -1.2558 2.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6619 -176.9233 -185.1478 14.9130 5.5426 3.3442

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