GENERAL INFO

Title: 000044349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 14 O 1
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: -1034.95718928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4129 -4.5149 0.2001 4.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0341 -145.5626 -157.7121 9.5167 0.0631 0.2324

JOB |

Energies

Energy Value Units
SCF Done: -1034.95719953 Eh
Zero-point correction 0.305708 Eh
Thermal correction to Energy 0.323672 Eh
Thermal correction to Enthalpy 0.324616 Eh
Thermal correction to Gibbs Free Energy 0.259809 Eh
Sum of electronic and zero-point Energies -1034.651492 Eh
Sum of electronic and thermal Energies -1034.633527 Eh
Sum of electronic and thermal Enthalpies -1034.632583 Eh
Sum of electronic and thermal Free Energies -1034.697391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4071 -4.5212 0.0157 4.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0491 -145.1775 -157.6759 -9.4777 -0.1365 -0.4200

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