GENERAL INFO

Title: sm7dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H13
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -617.014085602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 -8.2735 -0.0328 8.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6906 -9.6629 -85.6030 6.6400 -0.0719 -0.8678

JOB |

Energies

Energy Value Units
SCF Done: -617.014085602 Eh
Zero-point correction 0.238246 Eh
Thermal correction to Energy 0.251846 Eh
Thermal correction to Enthalpy 0.252790 Eh
Thermal correction to Gibbs Free Energy 0.195707 Eh
Sum of electronic and zero-point Energies -616.775840 Eh
Sum of electronic and thermal Energies -616.762239 Eh
Sum of electronic and thermal Enthalpies -616.761295 Eh
Sum of electronic and thermal Free Energies -616.818379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 -8.2735 -0.0328 8.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6906 -9.6629 -85.6030 6.6400 -0.0719 -0.8678

Report data Creative Commons License
This HTML file Creative Commons License