GENERAL INFO

Title: 000143319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -348.255332157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.2562 0.0484 0.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2235 -53.0678 -48.9539 0.0015 -0.0040 -0.2073

JOB |

Energies

Energy Value Units
SCF Done: -348.255332203 Eh
Zero-point correction 0.153779 Eh
Thermal correction to Energy 0.162284 Eh
Thermal correction to Enthalpy 0.163228 Eh
Thermal correction to Gibbs Free Energy 0.120153 Eh
Sum of electronic and zero-point Energies -348.101554 Eh
Sum of electronic and thermal Energies -348.093049 Eh
Sum of electronic and thermal Enthalpies -348.092104 Eh
Sum of electronic and thermal Free Energies -348.135179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2562 0.0000 0.0482 0.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0255 -54.2235 -48.9535 0.0009 -0.2005 0.0039

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