GENERAL INFO

Title: prod7dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338157
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: -617.022036888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7171 -5.0372 -0.3629 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4422 -9.2999 -83.1971 5.8017 0.3660 -0.9152

JOB |

Energies

Energy Value Units
SCF Done: -617.022036888 Eh
Zero-point correction 0.238490 Eh
Thermal correction to Energy 0.252011 Eh
Thermal correction to Enthalpy 0.252955 Eh
Thermal correction to Gibbs Free Energy 0.196183 Eh
Sum of electronic and zero-point Energies -616.783547 Eh
Sum of electronic and thermal Energies -616.770026 Eh
Sum of electronic and thermal Enthalpies -616.769082 Eh
Sum of electronic and thermal Free Energies -616.825854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7171 -5.0372 -0.3629 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4422 -9.2999 -83.1971 5.8017 0.3660 -0.9152

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