GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216337
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C14H10O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 353.150 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: -689.511327030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -2.6484 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9972 -91.0213 -95.9466 0.3885 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -689.511327030 Eh
Zero-point correction 0.201591 Eh
Thermal correction to Energy 0.218959 Eh
Thermal correction to Enthalpy 0.220077 Eh
Thermal correction to Gibbs Free Energy 0.149661 Eh
Sum of electronic and zero-point Energies -689.309736 Eh
Sum of electronic and thermal Energies -689.292368 Eh
Sum of electronic and thermal Enthalpies -689.291250 Eh
Sum of electronic and thermal Free Energies -689.361666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -2.6484 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9972 -91.0213 -95.9466 0.3885 -0.0002 -0.0002

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