GENERAL INFO

Title: 000074928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14
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: -426.954011850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 0.1139 0.0097 0.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5388 -60.9595 -72.6267 -0.1383 0.0325 0.6653

JOB |

Energies

Energy Value Units
SCF Done: -426.954005822 Eh
Zero-point correction 0.213832 Eh
Thermal correction to Energy 0.225167 Eh
Thermal correction to Enthalpy 0.226112 Eh
Thermal correction to Gibbs Free Energy 0.176224 Eh
Sum of electronic and zero-point Energies -426.740174 Eh
Sum of electronic and thermal Energies -426.728838 Eh
Sum of electronic and thermal Enthalpies -426.727894 Eh
Sum of electronic and thermal Free Energies -426.777782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8120 0.1152 0.0005 0.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7270 -60.9143 -72.6643 -0.1225 -0.0085 -0.0619

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