GENERAL INFO

Title: sm16dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H11O2
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: -690.046256980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4035 -9.7260 0.1503 9.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3015 -28.7716 -82.7969 4.2226 -1.9724 -1.3177

JOB |

Energies

Energy Value Units
SCF Done: -690.046256980 Eh
Zero-point correction 0.213548 Eh
Thermal correction to Energy 0.227176 Eh
Thermal correction to Enthalpy 0.228120 Eh
Thermal correction to Gibbs Free Energy 0.171555 Eh
Sum of electronic and zero-point Energies -689.832709 Eh
Sum of electronic and thermal Energies -689.819081 Eh
Sum of electronic and thermal Enthalpies -689.818137 Eh
Sum of electronic and thermal Free Energies -689.874702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4035 -9.7260 0.1503 9.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3015 -28.7716 -82.7969 4.2226 -1.9724 -1.3177

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