GENERAL INFO

Title: 000275722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14
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: -655.287152372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2915 -0.3486 0.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7915 -87.9527 -97.6867 -0.0003 0.0001 -4.2669

JOB |

Energies

Energy Value Units
SCF Done: -655.287132883 Eh
Zero-point correction 0.252149 Eh
Thermal correction to Energy 0.264468 Eh
Thermal correction to Enthalpy 0.265412 Eh
Thermal correction to Gibbs Free Energy 0.214636 Eh
Sum of electronic and zero-point Energies -655.034984 Eh
Sum of electronic and thermal Energies -655.022665 Eh
Sum of electronic and thermal Enthalpies -655.021721 Eh
Sum of electronic and thermal Free Energies -655.072497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2611 0.3720 0.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7900 -87.3346 -98.3271 0.0000 0.0000 -3.4168

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