GENERAL INFO

Title: 000181724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 4
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: -1149.80509793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4518 0.2941 -2.8277 3.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8105 -135.9380 -156.3356 3.0614 17.3648 6.4380

JOB |

Energies

Energy Value Units
SCF Done: -1149.80506179 Eh
Zero-point correction 0.362775 Eh
Thermal correction to Energy 0.386108 Eh
Thermal correction to Enthalpy 0.387052 Eh
Thermal correction to Gibbs Free Energy 0.308102 Eh
Sum of electronic and zero-point Energies -1149.442287 Eh
Sum of electronic and thermal Energies -1149.418954 Eh
Sum of electronic and thermal Enthalpies -1149.418010 Eh
Sum of electronic and thermal Free Energies -1149.496960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3931 0.2984 2.8771 3.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3660 -137.7502 -156.5988 -2.1815 17.5754 -6.4490

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