GENERAL INFO

Title: 000248015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O2
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: -1117.20882598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0260 -1.3072 -0.7773 1.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0112 -156.4583 -159.3892 -6.4134 -3.0659 6.4091

JOB |

Energies

Energy Value Units
SCF Done: -1117.20885523 Eh
Zero-point correction 0.441429 Eh
Thermal correction to Energy 0.464168 Eh
Thermal correction to Enthalpy 0.465112 Eh
Thermal correction to Gibbs Free Energy 0.388489 Eh
Sum of electronic and zero-point Energies -1116.767426 Eh
Sum of electronic and thermal Energies -1116.744688 Eh
Sum of electronic and thermal Enthalpies -1116.743743 Eh
Sum of electronic and thermal Free Energies -1116.820366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 -1.5184 0.0830 1.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1782 -151.0182 -164.3990 -7.3910 1.2116 1.0039

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