GENERAL INFO

Title: 000208249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -425.688816262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1249 0.0066 0.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3159 -65.5111 -64.6931 -0.1133 1.7073 -0.0585

JOB |

Energies

Energy Value Units
SCF Done: -425.688817003 Eh
Zero-point correction 0.191403 Eh
Thermal correction to Energy 0.200980 Eh
Thermal correction to Enthalpy 0.201924 Eh
Thermal correction to Gibbs Free Energy 0.155643 Eh
Sum of electronic and zero-point Energies -425.497414 Eh
Sum of electronic and thermal Energies -425.487837 Eh
Sum of electronic and thermal Enthalpies -425.486893 Eh
Sum of electronic and thermal Free Energies -425.533174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.1251 -0.0001 0.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2732 -65.5175 -64.7317 -0.0043 -1.6933 0.0011

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