GENERAL INFO

Title: 000143715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77743
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: -425.746426974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2313 0.6091 -0.0692 0.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5538 -61.5575 -66.9066 0.5832 0.3506 -0.1765

JOB |

Energies

Energy Value Units
SCF Done: -425.746427318 Eh
Zero-point correction 0.194904 Eh
Thermal correction to Energy 0.203670 Eh
Thermal correction to Enthalpy 0.204615 Eh
Thermal correction to Gibbs Free Energy 0.161375 Eh
Sum of electronic and zero-point Energies -425.551523 Eh
Sum of electronic and thermal Energies -425.542757 Eh
Sum of electronic and thermal Enthalpies -425.541813 Eh
Sum of electronic and thermal Free Energies -425.585052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 -0.6087 -0.0703 0.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5716 -61.6136 -66.9042 0.6161 -0.3691 0.1756

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