GENERAL INFO

Title: 000283287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16
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: -542.232580157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5003 -79.6138 -82.3163 0.0001 -2.4750 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -542.232580157 Eh
Zero-point correction 0.258954 Eh
Thermal correction to Energy 0.268421 Eh
Thermal correction to Enthalpy 0.269365 Eh
Thermal correction to Gibbs Free Energy 0.224680 Eh
Sum of electronic and zero-point Energies -541.973626 Eh
Sum of electronic and thermal Energies -541.964159 Eh
Sum of electronic and thermal Enthalpies -541.963215 Eh
Sum of electronic and thermal Free Energies -542.007901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5003 -79.6138 -82.3163 0.0001 2.4750 -0.0001

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