GENERAL INFO

Title: 000143969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77543
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: -620.794121859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9634 -0.0241 -0.0548 1.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9951 -86.5143 -101.5344 -0.1749 0.7167 -0.3279

JOB |

Energies

Energy Value Units
SCF Done: -620.794096862 Eh
Zero-point correction 0.308139 Eh
Thermal correction to Energy 0.324988 Eh
Thermal correction to Enthalpy 0.325932 Eh
Thermal correction to Gibbs Free Energy 0.263133 Eh
Sum of electronic and zero-point Energies -620.485958 Eh
Sum of electronic and thermal Energies -620.469109 Eh
Sum of electronic and thermal Enthalpies -620.468165 Eh
Sum of electronic and thermal Free Energies -620.530964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9598 -0.0429 0.1245 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0669 -86.5223 -101.5777 0.2419 -0.2620 -0.0006

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