GENERAL INFO

Title: sm1dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H13
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: -578.947694270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5142 -6.7212 0.1081 6.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1223 -10.2938 -78.4480 4.7793 -0.8943 -0.3886

JOB |

Energies

Energy Value Units
SCF Done: -578.947694270 Eh
Zero-point correction 0.232573 Eh
Thermal correction to Energy 0.245488 Eh
Thermal correction to Enthalpy 0.246432 Eh
Thermal correction to Gibbs Free Energy 0.191356 Eh
Sum of electronic and zero-point Energies -578.715122 Eh
Sum of electronic and thermal Energies -578.702207 Eh
Sum of electronic and thermal Enthalpies -578.701262 Eh
Sum of electronic and thermal Free Energies -578.756339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5142 -6.7212 0.1081 6.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1223 -10.2938 -78.4480 4.7793 -0.8943 -0.3886

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