GENERAL INFO

Title: 000137703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70794
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: -386.470613692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 -0.0030 0.0667 0.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5771 -54.3799 -63.2236 0.0024 0.1701 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -386.470613723 Eh
Zero-point correction 0.162271 Eh
Thermal correction to Energy 0.172728 Eh
Thermal correction to Enthalpy 0.173672 Eh
Thermal correction to Gibbs Free Energy 0.123856 Eh
Sum of electronic and zero-point Energies -386.308343 Eh
Sum of electronic and thermal Energies -386.297886 Eh
Sum of electronic and thermal Enthalpies -386.296941 Eh
Sum of electronic and thermal Free Energies -386.346758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 -0.0030 0.0667 0.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5767 -54.3799 -63.2227 0.0015 0.1944 0.0000

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