GENERAL INFO

Title: dba
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493246
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C17H14O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -730.100637475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.9607 0.0000 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7374 -98.8354 -112.3870 -0.0000 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -730.100637475 Eh
Zero-point correction 0.260444 Eh
Thermal correction to Energy 0.275680 Eh
Thermal correction to Enthalpy 0.276624 Eh
Thermal correction to Gibbs Free Energy 0.214873 Eh
Sum of electronic and zero-point Energies -729.840194 Eh
Sum of electronic and thermal Energies -729.824957 Eh
Sum of electronic and thermal Enthalpies -729.824013 Eh
Sum of electronic and thermal Free Energies -729.885765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.9607 0.0000 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7374 -98.8353 -112.3870 -0.0000 -0.0001 -0.0002

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