GENERAL INFO

Title: 000016694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.706030992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5348 0.4906 0.1281 0.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9996 -54.2956 -65.4217 -0.9054 -0.1815 1.6168

JOB |

Energies

Energy Value Units
SCF Done: -387.706025331 Eh
Zero-point correction 0.185233 Eh
Thermal correction to Energy 0.194793 Eh
Thermal correction to Enthalpy 0.195737 Eh
Thermal correction to Gibbs Free Energy 0.149666 Eh
Sum of electronic and zero-point Energies -387.520793 Eh
Sum of electronic and thermal Energies -387.511232 Eh
Sum of electronic and thermal Enthalpies -387.510288 Eh
Sum of electronic and thermal Free Energies -387.556359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5629 0.4709 0.0662 0.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1173 -54.0077 -65.6414 -0.9539 0.1418 0.0458

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