GENERAL INFO

Title: 000140923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87269
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: -386.467223051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2138 0.2995 -0.0158 0.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0663 -52.3773 -63.1047 -1.2318 -0.1302 -0.3373

JOB |

Energies

Energy Value Units
SCF Done: -386.467227207 Eh
Zero-point correction 0.162944 Eh
Thermal correction to Energy 0.172238 Eh
Thermal correction to Enthalpy 0.173182 Eh
Thermal correction to Gibbs Free Energy 0.128419 Eh
Sum of electronic and zero-point Energies -386.304283 Eh
Sum of electronic and thermal Energies -386.294990 Eh
Sum of electronic and thermal Enthalpies -386.294045 Eh
Sum of electronic and thermal Free Energies -386.338808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2152 0.2989 -0.0015 0.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0935 -52.3760 -63.1182 -1.2445 -0.0024 0.0216

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