GENERAL INFO

Title: 000090055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57606
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: -425.773454895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3124 1.0964 0.0008 1.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1171 -59.0187 -69.7135 0.3106 -0.0011 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -425.773457533 Eh
Zero-point correction 0.192461 Eh
Thermal correction to Energy 0.202364 Eh
Thermal correction to Enthalpy 0.203308 Eh
Thermal correction to Gibbs Free Energy 0.157748 Eh
Sum of electronic and zero-point Energies -425.580996 Eh
Sum of electronic and thermal Energies -425.571093 Eh
Sum of electronic and thermal Enthalpies -425.570149 Eh
Sum of electronic and thermal Free Energies -425.615710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3287 1.0916 0.0008 1.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1771 -59.1521 -69.7133 0.4143 -0.0010 0.0020

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