GENERAL INFO

Title: 000143472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77913
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: -386.471076544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9198 -0.3802 0.0018 0.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4578 -53.9085 -63.2496 0.0446 0.0052 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -386.471076517 Eh
Zero-point correction 0.162448 Eh
Thermal correction to Energy 0.171797 Eh
Thermal correction to Enthalpy 0.172741 Eh
Thermal correction to Gibbs Free Energy 0.127634 Eh
Sum of electronic and zero-point Energies -386.308629 Eh
Sum of electronic and thermal Energies -386.299280 Eh
Sum of electronic and thermal Enthalpies -386.298336 Eh
Sum of electronic and thermal Free Energies -386.343442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9233 0.3715 0.0019 0.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5723 -53.9455 -63.2496 0.1952 -0.0039 0.0016

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