GENERAL INFO

Title: 000188486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 O 3
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: -1188.77530458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7529 0.3387 0.2346 0.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1878 -141.5262 -164.8250 0.7282 2.8653 3.5819

JOB |

Energies

Energy Value Units
SCF Done: -1188.77530461 Eh
Zero-point correction 0.374024 Eh
Thermal correction to Energy 0.398750 Eh
Thermal correction to Enthalpy 0.399694 Eh
Thermal correction to Gibbs Free Energy 0.317677 Eh
Sum of electronic and zero-point Energies -1188.401280 Eh
Sum of electronic and thermal Energies -1188.376555 Eh
Sum of electronic and thermal Enthalpies -1188.375611 Eh
Sum of electronic and thermal Free Energies -1188.457628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6753 0.4670 -0.2480 0.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0002 -142.4231 -164.0449 -0.6109 4.1787 -4.5263

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