GENERAL INFO

Title: 000143549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10
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: -386.450199931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5510 -0.0003 0.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7510 -55.3192 -60.4701 0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -386.450199933 Eh
Zero-point correction 0.165400 Eh
Thermal correction to Energy 0.173229 Eh
Thermal correction to Enthalpy 0.174173 Eh
Thermal correction to Gibbs Free Energy 0.133134 Eh
Sum of electronic and zero-point Energies -386.284800 Eh
Sum of electronic and thermal Energies -386.276971 Eh
Sum of electronic and thermal Enthalpies -386.276027 Eh
Sum of electronic and thermal Free Energies -386.317066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5510 0.0003 0.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7510 -55.3694 -60.4701 0.0001 0.0000 -0.0002

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