GENERAL INFO

Title: 000041172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27583
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: -542.350760808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8682 -0.0191 0.0279 0.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1564 -76.6455 -89.1464 -0.8857 -1.9492 -1.5217

JOB |

Energies

Energy Value Units
SCF Done: -542.350800450 Eh
Zero-point correction 0.255955 Eh
Thermal correction to Energy 0.268888 Eh
Thermal correction to Enthalpy 0.269832 Eh
Thermal correction to Gibbs Free Energy 0.216719 Eh
Sum of electronic and zero-point Energies -542.094845 Eh
Sum of electronic and thermal Energies -542.081913 Eh
Sum of electronic and thermal Enthalpies -542.080968 Eh
Sum of electronic and thermal Free Energies -542.134081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8650 0.0747 0.0368 0.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5379 -76.5732 -89.1332 -0.9403 1.9284 1.6046

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