GENERAL INFO

Title: 000141848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73051
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: -386.405241576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.1101 0.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7608 -55.7631 -58.2880 -0.0006 -0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -386.405477065 Eh
Zero-point correction 0.167951 Eh
Thermal correction to Energy 0.173608 Eh
Thermal correction to Enthalpy 0.174552 Eh
Thermal correction to Gibbs Free Energy 0.138277 Eh
Sum of electronic and zero-point Energies -386.237526 Eh
Sum of electronic and thermal Energies -386.231869 Eh
Sum of electronic and thermal Enthalpies -386.230925 Eh
Sum of electronic and thermal Free Energies -386.267200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.1105 0.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7616 -55.7593 -58.2960 0.0016 0.0004 -0.0003

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