GENERAL INFO

Title: 000023151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16260
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: -426.987560576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.7531 0.0880 0.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1633 -62.9087 -69.0211 -0.0011 0.0004 0.3458

JOB |

Energies

Energy Value Units
SCF Done: -426.987561547 Eh
Zero-point correction 0.215669 Eh
Thermal correction to Energy 0.226251 Eh
Thermal correction to Enthalpy 0.227195 Eh
Thermal correction to Gibbs Free Energy 0.179947 Eh
Sum of electronic and zero-point Energies -426.771892 Eh
Sum of electronic and thermal Energies -426.761310 Eh
Sum of electronic and thermal Enthalpies -426.760366 Eh
Sum of electronic and thermal Free Energies -426.807614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7521 0.0965 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1633 -62.9798 -69.0124 0.0001 -0.0001 0.4107

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