GENERAL INFO

Title: 000184905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 3
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: -1192.28652999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9322 0.6522 1.6586 4.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4433 -149.4449 -163.7401 -5.6526 -8.0522 3.1041

JOB |

Energies

Energy Value Units
SCF Done: -1192.28636908 Eh
Zero-point correction 0.440825 Eh
Thermal correction to Energy 0.467018 Eh
Thermal correction to Enthalpy 0.467962 Eh
Thermal correction to Gibbs Free Energy 0.380471 Eh
Sum of electronic and zero-point Energies -1191.845544 Eh
Sum of electronic and thermal Energies -1191.819351 Eh
Sum of electronic and thermal Enthalpies -1191.818407 Eh
Sum of electronic and thermal Free Energies -1191.905898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5059 3.5109 -2.0094 4.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7728 -151.8521 -162.6280 -7.2080 -1.6584 -8.4117

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