GENERAL INFO

Title: G_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216077
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C15H14
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -580.319947846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4041 0.1153 -0.0537 0.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4200 -80.5028 -92.2994 0.2561 2.7003 -1.5414

JOB |

Energies

Energy Value Units
SCF Done: -580.319947846 Eh
Zero-point correction 0.244556 Eh
Thermal correction to Energy 0.257202 Eh
Thermal correction to Enthalpy 0.258147 Eh
Thermal correction to Gibbs Free Energy 0.205061 Eh
Sum of electronic and zero-point Energies -580.075392 Eh
Sum of electronic and thermal Energies -580.062745 Eh
Sum of electronic and thermal Enthalpies -580.061801 Eh
Sum of electronic and thermal Free Energies -580.114887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4041 0.1154 -0.0537 0.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4200 -80.5028 -92.2994 0.2562 2.7003 -1.5414

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