GENERAL INFO

Title: 000033713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1149.99369243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 -4.0152 -1.9590 4.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2746 -152.7252 -134.4530 8.4319 2.5959 9.0158

JOB |

Energies

Energy Value Units
SCF Done: -1149.99360615 Eh
Zero-point correction 0.375628 Eh
Thermal correction to Energy 0.400284 Eh
Thermal correction to Enthalpy 0.401229 Eh
Thermal correction to Gibbs Free Energy 0.315598 Eh
Sum of electronic and zero-point Energies -1149.617978 Eh
Sum of electronic and thermal Energies -1149.593322 Eh
Sum of electronic and thermal Enthalpies -1149.592378 Eh
Sum of electronic and thermal Free Energies -1149.678008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4057 -0.7491 0.0780 4.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9894 -132.0089 -145.3342 -9.7863 11.5990 4.0756

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