GENERAL INFO

Title: 000020595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -504.278789169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6081 -0.1011 -0.1321 0.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4319 -72.4565 -82.3260 0.8039 1.5270 1.3138

JOB |

Energies

Energy Value Units
SCF Done: -504.278788029 Eh
Zero-point correction 0.249225 Eh
Thermal correction to Energy 0.261581 Eh
Thermal correction to Enthalpy 0.262525 Eh
Thermal correction to Gibbs Free Energy 0.211908 Eh
Sum of electronic and zero-point Energies -504.029563 Eh
Sum of electronic and thermal Energies -504.017207 Eh
Sum of electronic and thermal Enthalpies -504.016263 Eh
Sum of electronic and thermal Free Energies -504.066880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6156 -0.0272 -0.1328 0.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1660 -72.7386 -82.3727 0.7697 -1.7501 -0.6545

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