GENERAL INFO

Title: 000255805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H32O
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: -1121.76005153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8920 1.7895 1.0315 2.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6171 -161.8604 -162.6471 8.0080 4.7356 -0.2830

JOB |

Energies

Energy Value Units
SCF Done: -1121.76004217 Eh
Zero-point correction 0.509722 Eh
Thermal correction to Energy 0.537754 Eh
Thermal correction to Enthalpy 0.538698 Eh
Thermal correction to Gibbs Free Energy 0.450404 Eh
Sum of electronic and zero-point Energies -1121.250320 Eh
Sum of electronic and thermal Energies -1121.222288 Eh
Sum of electronic and thermal Enthalpies -1121.221344 Eh
Sum of electronic and thermal Free Energies -1121.309639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9255 -1.8527 -0.8784 2.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6339 -162.2977 -162.4007 -8.0755 -3.8616 -0.2450

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