GENERAL INFO

Title: 000197052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -732.640745220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1316 0.0103 -0.0002 1.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2363 -96.2720 -118.3038 -0.4977 0.0011 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -732.640760078 Eh
Zero-point correction 0.285386 Eh
Thermal correction to Energy 0.300579 Eh
Thermal correction to Enthalpy 0.301523 Eh
Thermal correction to Gibbs Free Energy 0.243838 Eh
Sum of electronic and zero-point Energies -732.355374 Eh
Sum of electronic and thermal Energies -732.340181 Eh
Sum of electronic and thermal Enthalpies -732.339237 Eh
Sum of electronic and thermal Free Energies -732.396922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1316 -0.0080 0.0002 1.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4338 -96.2873 -118.3037 0.4528 0.0009 -0.0004

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