GENERAL INFO

Title: 000136126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8
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: -423.296550438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 0.0000 0.0127 0.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5783 -57.0404 -67.8555 0.0000 1.3889 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -423.296569327 Eh
Zero-point correction 0.148985 Eh
Thermal correction to Energy 0.156858 Eh
Thermal correction to Enthalpy 0.157802 Eh
Thermal correction to Gibbs Free Energy 0.116534 Eh
Sum of electronic and zero-point Energies -423.147585 Eh
Sum of electronic and thermal Energies -423.139711 Eh
Sum of electronic and thermal Enthalpies -423.138767 Eh
Sum of electronic and thermal Free Energies -423.180035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1346 0.0000 0.0010 0.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4170 -57.0403 -67.9997 0.0000 0.0001 0.0000

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