GENERAL INFO

Title: 000026440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16959
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: -579.188554524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4265 0.3452 -0.0086 0.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4584 -76.4121 -97.1863 1.5977 0.2347 -0.6697

JOB |

Energies

Energy Value Units
SCF Done: -579.188543629 Eh
Zero-point correction 0.238225 Eh
Thermal correction to Energy 0.251521 Eh
Thermal correction to Enthalpy 0.252465 Eh
Thermal correction to Gibbs Free Energy 0.196082 Eh
Sum of electronic and zero-point Energies -578.950319 Eh
Sum of electronic and thermal Energies -578.937023 Eh
Sum of electronic and thermal Enthalpies -578.936079 Eh
Sum of electronic and thermal Free Energies -578.992462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4348 0.3347 0.0027 0.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4196 -76.4885 -97.2113 -1.5099 -0.0120 0.0203

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