GENERAL INFO

Title: 000144132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -424.493309325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5413 -0.0173 -0.9129 1.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5354 -59.1977 -67.8428 0.0522 1.9192 -0.1520

JOB |

Energies

Energy Value Units
SCF Done: -424.493282260 Eh
Zero-point correction 0.171402 Eh
Thermal correction to Energy 0.179521 Eh
Thermal correction to Enthalpy 0.180465 Eh
Thermal correction to Gibbs Free Energy 0.138945 Eh
Sum of electronic and zero-point Energies -424.321880 Eh
Sum of electronic and thermal Energies -424.313761 Eh
Sum of electronic and thermal Enthalpies -424.312817 Eh
Sum of electronic and thermal Free Energies -424.354337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5087 -0.0001 -0.9318 1.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4149 -59.1954 -67.9946 0.0134 -1.6303 -0.0095

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