GENERAL INFO

Title: 000141895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73014
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: -386.415975152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1451 0.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9114 -54.2583 -56.1128 0.0003 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -386.415975148 Eh
Zero-point correction 0.166068 Eh
Thermal correction to Energy 0.172530 Eh
Thermal correction to Enthalpy 0.173474 Eh
Thermal correction to Gibbs Free Energy 0.135612 Eh
Sum of electronic and zero-point Energies -386.249908 Eh
Sum of electronic and thermal Energies -386.243445 Eh
Sum of electronic and thermal Enthalpies -386.242501 Eh
Sum of electronic and thermal Free Energies -386.280363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1451 0.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9114 -54.2583 -56.1184 0.0001 -0.0001 0.0000

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