GENERAL INFO

Title: 000177102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18
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: -505.473323614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 0.0360 -0.0002 0.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4010 -79.8098 -79.0177 -1.0430 1.1395 3.9603

JOB |

Energies

Energy Value Units
SCF Done: -505.473341372 Eh
Zero-point correction 0.272639 Eh
Thermal correction to Energy 0.285139 Eh
Thermal correction to Enthalpy 0.286083 Eh
Thermal correction to Gibbs Free Energy 0.234025 Eh
Sum of electronic and zero-point Energies -505.200703 Eh
Sum of electronic and thermal Energies -505.188203 Eh
Sum of electronic and thermal Enthalpies -505.187259 Eh
Sum of electronic and thermal Free Energies -505.239316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5146 0.0458 0.0043 0.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4909 -79.3601 -79.5152 0.9162 1.1247 -4.0068

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