GENERAL INFO

Title: 000069601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -347.214273851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 -0.0031 0.0022 0.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0346 -47.5797 -57.1310 -0.0103 0.0069 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -347.214273855 Eh
Zero-point correction 0.135422 Eh
Thermal correction to Energy 0.143935 Eh
Thermal correction to Enthalpy 0.144879 Eh
Thermal correction to Gibbs Free Energy 0.100565 Eh
Sum of electronic and zero-point Energies -347.078852 Eh
Sum of electronic and thermal Energies -347.070339 Eh
Sum of electronic and thermal Enthalpies -347.069395 Eh
Sum of electronic and thermal Free Energies -347.113709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 -0.0030 0.0022 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1151 -47.5797 -57.1310 -0.0096 0.0065 -0.0009

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