GENERAL INFO

Title: 000088420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56489
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: -386.518103883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0192 0.6970 0.0546 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0529 -52.3580 -63.5193 0.8542 -0.1283 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -386.518105225 Eh
Zero-point correction 0.164937 Eh
Thermal correction to Energy 0.173378 Eh
Thermal correction to Enthalpy 0.174322 Eh
Thermal correction to Gibbs Free Energy 0.130965 Eh
Sum of electronic and zero-point Energies -386.353168 Eh
Sum of electronic and thermal Energies -386.344727 Eh
Sum of electronic and thermal Enthalpies -386.343783 Eh
Sum of electronic and thermal Free Energies -386.387140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -0.6969 0.0547 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0632 -52.3967 -63.5188 0.8958 0.1399 -0.0133

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