GENERAL INFO

Title: 000244167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10
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: -424.551154450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1458 -0.5091 0.0000 0.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8865 -55.5704 -70.7667 0.9704 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -424.551153691 Eh
Zero-point correction 0.170879 Eh
Thermal correction to Energy 0.179636 Eh
Thermal correction to Enthalpy 0.180580 Eh
Thermal correction to Gibbs Free Energy 0.136407 Eh
Sum of electronic and zero-point Energies -424.380275 Eh
Sum of electronic and thermal Energies -424.371517 Eh
Sum of electronic and thermal Enthalpies -424.370573 Eh
Sum of electronic and thermal Free Energies -424.414747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1487 -0.5082 0.0000 0.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8802 -55.5963 -70.7667 -0.9729 0.0000 0.0003

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