GENERAL INFO

Title: 000146308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78750
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: -542.333398129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7619 0.1620 0.1371 0.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6343 -79.5166 -85.8538 0.5536 -1.8220 3.6835

JOB |

Energies

Energy Value Units
SCF Done: -542.333439534 Eh
Zero-point correction 0.259022 Eh
Thermal correction to Energy 0.269952 Eh
Thermal correction to Enthalpy 0.270896 Eh
Thermal correction to Gibbs Free Energy 0.222826 Eh
Sum of electronic and zero-point Energies -542.074417 Eh
Sum of electronic and thermal Energies -542.063488 Eh
Sum of electronic and thermal Enthalpies -542.062543 Eh
Sum of electronic and thermal Free Energies -542.110613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7621 -0.1666 0.1307 0.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8230 -79.2569 -86.1197 0.5293 1.8359 -3.4305

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