GENERAL INFO

Title: 000143223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16
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: -542.312951456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1652 -0.1011 0.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3990 -78.4089 -83.6222 0.0000 -0.0001 -0.3164

JOB |

Energies

Energy Value Units
SCF Done: -542.312950579 Eh
Zero-point correction 0.257649 Eh
Thermal correction to Energy 0.269182 Eh
Thermal correction to Enthalpy 0.270127 Eh
Thermal correction to Gibbs Free Energy 0.220663 Eh
Sum of electronic and zero-point Energies -542.055302 Eh
Sum of electronic and thermal Energies -542.043768 Eh
Sum of electronic and thermal Enthalpies -542.042824 Eh
Sum of electronic and thermal Free Energies -542.092288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1647 -0.1017 0.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3990 -78.4177 -83.6196 0.0000 0.0001 0.3357

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