GENERAL INFO

Title: 000086904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1186.66678225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7277 -1.2452 -0.6769 3.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7611 -129.4621 -152.4239 2.4224 1.7946 -3.4665

JOB |

Energies

Energy Value Units
SCF Done: -1186.66686283 Eh
Zero-point correction 0.345846 Eh
Thermal correction to Energy 0.369348 Eh
Thermal correction to Enthalpy 0.370292 Eh
Thermal correction to Gibbs Free Energy 0.290313 Eh
Sum of electronic and zero-point Energies -1186.321017 Eh
Sum of electronic and thermal Energies -1186.297515 Eh
Sum of electronic and thermal Enthalpies -1186.296571 Eh
Sum of electronic and thermal Free Energies -1186.376549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5852 -1.5941 -0.4704 3.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1785 -130.6846 -152.3503 6.2864 1.0928 -2.5815

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