GENERAL INFO

Title: 000008817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1
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: -364.477149493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 2.1580 -0.1327 2.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7701 -51.3739 -57.6166 -3.3738 0.1833 -0.2410

JOB |

Energies

Energy Value Units
SCF Done: -364.477150334 Eh
Zero-point correction 0.145952 Eh
Thermal correction to Energy 0.153748 Eh
Thermal correction to Enthalpy 0.154692 Eh
Thermal correction to Gibbs Free Energy 0.113166 Eh
Sum of electronic and zero-point Energies -364.331199 Eh
Sum of electronic and thermal Energies -364.323403 Eh
Sum of electronic and thermal Enthalpies -364.322458 Eh
Sum of electronic and thermal Free Energies -364.363984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4124 2.1660 0.0049 2.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6810 -51.4168 -57.6230 3.2562 0.0192 -0.0249

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