GENERAL INFO

Title: 000003951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 O 5
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: -1343.81055340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5325 -3.6804 -0.4223 5.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6436 -197.4978 -174.8384 6.7232 9.4784 13.7859

JOB |

Energies

Energy Value Units
SCF Done: -1343.81049985 Eh
Zero-point correction 0.466773 Eh
Thermal correction to Energy 0.497755 Eh
Thermal correction to Enthalpy 0.498700 Eh
Thermal correction to Gibbs Free Energy 0.401164 Eh
Sum of electronic and zero-point Energies -1343.343727 Eh
Sum of electronic and thermal Energies -1343.312744 Eh
Sum of electronic and thermal Enthalpies -1343.311800 Eh
Sum of electronic and thermal Free Energies -1343.409336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6934 3.4954 -0.1124 5.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3995 -193.3413 -177.8184 -10.7392 -9.3745 16.5047

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