GENERAL INFO

Title: 000152236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98892
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: -425.716876170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.2778 0.2962 0.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9774 -66.4390 -62.4851 0.9196 3.7316 -3.8468

JOB |

Energies

Energy Value Units
SCF Done: -425.716903786 Eh
Zero-point correction 0.192191 Eh
Thermal correction to Energy 0.202151 Eh
Thermal correction to Enthalpy 0.203095 Eh
Thermal correction to Gibbs Free Energy 0.156150 Eh
Sum of electronic and zero-point Energies -425.524713 Eh
Sum of electronic and thermal Energies -425.514753 Eh
Sum of electronic and thermal Enthalpies -425.513808 Eh
Sum of electronic and thermal Free Energies -425.560753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -0.0535 0.4027 0.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3145 -61.2963 -67.2959 -1.2224 -3.4176 3.3975

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