GENERAL INFO

Title: 000183480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 4
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: -1267.49029094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8362 0.7204 -0.1880 1.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6104 -170.9185 -154.3199 -4.9336 3.2897 -1.5528

JOB |

Energies

Energy Value Units
SCF Done: -1267.49032879 Eh
Zero-point correction 0.444655 Eh
Thermal correction to Energy 0.472187 Eh
Thermal correction to Enthalpy 0.473131 Eh
Thermal correction to Gibbs Free Energy 0.384534 Eh
Sum of electronic and zero-point Energies -1267.045673 Eh
Sum of electronic and thermal Energies -1267.018142 Eh
Sum of electronic and thermal Enthalpies -1267.017198 Eh
Sum of electronic and thermal Free Energies -1267.105794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0765 0.3018 0.0523 1.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4141 -163.1591 -153.8535 0.5090 1.5190 -2.8570

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