GENERAL INFO

Title: 000123360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91410
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: -386.449210534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7355 0.0014 -0.0947 0.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5826 -54.8172 -62.9957 0.0029 3.2420 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -386.449211247 Eh
Zero-point correction 0.163306 Eh
Thermal correction to Energy 0.172726 Eh
Thermal correction to Enthalpy 0.173670 Eh
Thermal correction to Gibbs Free Energy 0.127711 Eh
Sum of electronic and zero-point Energies -386.285905 Eh
Sum of electronic and thermal Energies -386.276486 Eh
Sum of electronic and thermal Enthalpies -386.275541 Eh
Sum of electronic and thermal Free Energies -386.321500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7365 0.0000 -0.0867 0.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5146 -54.8173 -63.0645 -0.0016 3.1614 0.0010

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