GENERAL INFO

Title: 000031693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -656.529170737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9360 -0.0407 -0.0004 0.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9188 -88.0212 -107.1360 0.7667 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -656.529176218 Eh
Zero-point correction 0.274241 Eh
Thermal correction to Energy 0.287607 Eh
Thermal correction to Enthalpy 0.288551 Eh
Thermal correction to Gibbs Free Energy 0.235505 Eh
Sum of electronic and zero-point Energies -656.254935 Eh
Sum of electronic and thermal Energies -656.241569 Eh
Sum of electronic and thermal Enthalpies -656.240625 Eh
Sum of electronic and thermal Free Energies -656.293671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9351 0.0559 0.0004 0.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0761 -88.0489 -107.1362 -0.7809 0.0003 -0.0004

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