GENERAL INFO

Title: 000071607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46312
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: -579.158788524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2827 0.3646 0.1962 0.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9425 -81.5460 -81.3270 0.4205 -5.0607 1.8849

JOB |

Energies

Energy Value Units
SCF Done: -579.158716844 Eh
Zero-point correction 0.239766 Eh
Thermal correction to Energy 0.251952 Eh
Thermal correction to Enthalpy 0.252896 Eh
Thermal correction to Gibbs Free Energy 0.199667 Eh
Sum of electronic and zero-point Energies -578.918951 Eh
Sum of electronic and thermal Energies -578.906765 Eh
Sum of electronic and thermal Enthalpies -578.905821 Eh
Sum of electronic and thermal Free Energies -578.959049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2565 0.3916 0.1794 0.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7393 -80.8569 -84.2246 -0.7739 -6.1614 1.7400

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