GENERAL INFO

Title: 000072978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1341.46118750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6283 -6.3289 0.1874 6.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8662 -189.9803 -171.7695 2.1931 -1.3125 -1.5408

JOB |

Energies

Energy Value Units
SCF Done: -1341.46119778 Eh
Zero-point correction 0.426780 Eh
Thermal correction to Energy 0.454024 Eh
Thermal correction to Enthalpy 0.454968 Eh
Thermal correction to Gibbs Free Energy 0.369920 Eh
Sum of electronic and zero-point Energies -1341.034417 Eh
Sum of electronic and thermal Energies -1341.007174 Eh
Sum of electronic and thermal Enthalpies -1341.006230 Eh
Sum of electronic and thermal Free Energies -1341.091278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 -6.2664 0.6087 6.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6270 -190.7125 -171.6798 2.4681 -1.3106 -0.2205

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