GENERAL INFO

Title: 000101347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14
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: -579.222096455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.7116 0.1177 0.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1121 -78.1596 -93.8755 -0.0024 -0.0006 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -579.222096437 Eh
Zero-point correction 0.238659 Eh
Thermal correction to Energy 0.251623 Eh
Thermal correction to Enthalpy 0.252567 Eh
Thermal correction to Gibbs Free Energy 0.198397 Eh
Sum of electronic and zero-point Energies -578.983437 Eh
Sum of electronic and thermal Energies -578.970473 Eh
Sum of electronic and thermal Enthalpies -578.969529 Eh
Sum of electronic and thermal Free Energies -579.023700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.7116 0.1179 0.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1121 -78.1896 -93.8744 -0.0024 0.0004 -0.0199

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