GENERAL INFO

Title: 000143714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77744
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: -425.747487900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 0.0000 0.0614 0.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0616 -61.6891 -66.9273 0.0000 0.3695 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -425.747487839 Eh
Zero-point correction 0.194995 Eh
Thermal correction to Energy 0.203715 Eh
Thermal correction to Enthalpy 0.204660 Eh
Thermal correction to Gibbs Free Energy 0.161540 Eh
Sum of electronic and zero-point Energies -425.552493 Eh
Sum of electronic and thermal Energies -425.543772 Eh
Sum of electronic and thermal Enthalpies -425.542828 Eh
Sum of electronic and thermal Free Energies -425.585948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 0.0000 -0.0618 0.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0735 -61.6891 -66.9252 0.0000 0.3855 -0.0001

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