GENERAL INFO

Title: 000021029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.664245474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7187 0.0000 0.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1971 -87.9935 -100.8206 0.0000 0.0455 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -619.664245467 Eh
Zero-point correction 0.287025 Eh
Thermal correction to Energy 0.302819 Eh
Thermal correction to Enthalpy 0.303764 Eh
Thermal correction to Gibbs Free Energy 0.244391 Eh
Sum of electronic and zero-point Energies -619.377221 Eh
Sum of electronic and thermal Energies -619.361426 Eh
Sum of electronic and thermal Enthalpies -619.360482 Eh
Sum of electronic and thermal Free Energies -619.419855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7187 0.0000 0.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1975 -88.0701 -100.8202 0.0000 0.0977 0.0000

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