GENERAL INFO

Title: 000082180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 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: -1303.15594706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6574 0.0520 -0.0171 0.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1735 -195.1339 -159.3539 1.6053 -0.0963 2.0461

JOB |

Energies

Energy Value Units
SCF Done: -1303.15594167 Eh
Zero-point correction 0.406152 Eh
Thermal correction to Energy 0.432687 Eh
Thermal correction to Enthalpy 0.433631 Eh
Thermal correction to Gibbs Free Energy 0.346384 Eh
Sum of electronic and zero-point Energies -1302.749790 Eh
Sum of electronic and thermal Energies -1302.723255 Eh
Sum of electronic and thermal Enthalpies -1302.722311 Eh
Sum of electronic and thermal Free Energies -1302.809557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6588 0.0304 -0.0196 0.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1236 -195.0711 -159.4720 0.1196 -0.0642 2.9007

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