GENERAL INFO

Title: sm5dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H11O
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: -614.842185042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5710 -7.4180 0.1593 7.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9451 -19.3037 -77.6244 -0.4174 -1.4978 -0.4748

JOB |

Energies

Energy Value Units
SCF Done: -614.842185042 Eh
Zero-point correction 0.209107 Eh
Thermal correction to Energy 0.221481 Eh
Thermal correction to Enthalpy 0.222425 Eh
Thermal correction to Gibbs Free Energy 0.168513 Eh
Sum of electronic and zero-point Energies -614.633078 Eh
Sum of electronic and thermal Energies -614.620704 Eh
Sum of electronic and thermal Enthalpies -614.619760 Eh
Sum of electronic and thermal Free Energies -614.673672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5710 -7.4180 0.1593 7.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9451 -19.3037 -77.6244 -0.4174 -1.4978 -0.4747

Report data Creative Commons License
This HTML file Creative Commons License