GENERAL INFO

Title: 000146593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78559
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: -1149.93456603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 -0.7459 -1.4216 1.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0783 -132.7161 -142.5656 -7.0006 13.1136 -3.3969

JOB |

Energies

Energy Value Units
SCF Done: -1149.93451692 Eh
Zero-point correction 0.376079 Eh
Thermal correction to Energy 0.398912 Eh
Thermal correction to Enthalpy 0.399856 Eh
Thermal correction to Gibbs Free Energy 0.324066 Eh
Sum of electronic and zero-point Energies -1149.558438 Eh
Sum of electronic and thermal Energies -1149.535605 Eh
Sum of electronic and thermal Enthalpies -1149.534661 Eh
Sum of electronic and thermal Free Energies -1149.610451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2564 -0.6892 -1.4577 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5081 -133.2217 -142.8061 -7.7898 12.9594 -2.4834

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