GENERAL INFO

Title: 000090390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20
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: -620.826345984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5645 -0.4604 0.0008 0.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0375 -88.8021 -103.0174 -0.3673 -0.0047 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -620.826305573 Eh
Zero-point correction 0.311361 Eh
Thermal correction to Energy 0.326311 Eh
Thermal correction to Enthalpy 0.327255 Eh
Thermal correction to Gibbs Free Energy 0.271134 Eh
Sum of electronic and zero-point Energies -620.514945 Eh
Sum of electronic and thermal Energies -620.499995 Eh
Sum of electronic and thermal Enthalpies -620.499051 Eh
Sum of electronic and thermal Free Energies -620.555171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5305 0.4985 0.0008 0.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2801 -88.8071 -103.0172 -0.1589 0.0026 -0.0014

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