GENERAL INFO

Title: 000015187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1185.43613488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6230 3.9349 -0.3529 3.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1120 -169.2955 -148.1301 -16.9078 -2.3293 -2.2557

JOB |

Energies

Energy Value Units
SCF Done: -1185.43613012 Eh
Zero-point correction 0.322387 Eh
Thermal correction to Energy 0.345072 Eh
Thermal correction to Enthalpy 0.346016 Eh
Thermal correction to Gibbs Free Energy 0.267949 Eh
Sum of electronic and zero-point Energies -1185.113743 Eh
Sum of electronic and thermal Energies -1185.091058 Eh
Sum of electronic and thermal Enthalpies -1185.090114 Eh
Sum of electronic and thermal Free Energies -1185.168181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9379 3.8852 0.1557 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0282 -165.6411 -149.2620 -20.3237 -4.0828 -5.1623

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