GENERAL INFO

Title: 000073198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 O 6
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: -1418.97040444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9175 -1.4752 0.5764 5.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6042 -200.3019 -188.8110 -16.3907 -14.9226 -7.5206

JOB |

Energies

Energy Value Units
SCF Done: -1418.97042155 Eh
Zero-point correction 0.471380 Eh
Thermal correction to Energy 0.501933 Eh
Thermal correction to Enthalpy 0.502877 Eh
Thermal correction to Gibbs Free Energy 0.408595 Eh
Sum of electronic and zero-point Energies -1418.499041 Eh
Sum of electronic and thermal Energies -1418.468489 Eh
Sum of electronic and thermal Enthalpies -1418.467545 Eh
Sum of electronic and thermal Free Energies -1418.561827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8056 3.3223 1.0819 5.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8027 -204.6601 -185.2924 5.9427 15.9585 13.6632

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