GENERAL INFO

Title: 000001001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -365.688578235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5986 0.9569 -0.8302 1.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1439 -49.7663 -57.3022 4.5025 -1.6825 1.3718

JOB |

Energies

Energy Value Units
SCF Done: -365.688581588 Eh
Zero-point correction 0.171082 Eh
Thermal correction to Energy 0.179892 Eh
Thermal correction to Enthalpy 0.180837 Eh
Thermal correction to Gibbs Free Energy 0.136839 Eh
Sum of electronic and zero-point Energies -365.517499 Eh
Sum of electronic and thermal Energies -365.508689 Eh
Sum of electronic and thermal Enthalpies -365.507745 Eh
Sum of electronic and thermal Free Energies -365.551742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6155 0.9323 -0.8457 1.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1940 -49.8980 -57.3880 4.2777 -1.5716 1.3085

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