GENERAL INFO

Title: 000288194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H28O3
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: -1269.67156978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3582 -0.8153 0.2336 0.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1387 -171.4687 -172.9072 19.0377 6.7763 3.1506

JOB |

Energies

Energy Value Units
SCF Done: -1269.67157045 Eh
Zero-point correction 0.478049 Eh
Thermal correction to Energy 0.505401 Eh
Thermal correction to Enthalpy 0.506345 Eh
Thermal correction to Gibbs Free Energy 0.414428 Eh
Sum of electronic and zero-point Energies -1269.193522 Eh
Sum of electronic and thermal Energies -1269.166170 Eh
Sum of electronic and thermal Enthalpies -1269.165226 Eh
Sum of electronic and thermal Free Energies -1269.257142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3884 -0.7232 -0.4166 0.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4818 -168.6429 -174.2923 -19.9101 2.0360 -2.3539

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