GENERAL INFO

Title: 000138936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71672
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: -365.564022500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5084 0.7784 -0.8806 1.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0450 -51.4594 -57.8259 1.4731 -1.9744 0.7229

JOB |

Energies

Energy Value Units
SCF Done: -365.564024172 Eh
Zero-point correction 0.171819 Eh
Thermal correction to Energy 0.178674 Eh
Thermal correction to Enthalpy 0.179618 Eh
Thermal correction to Gibbs Free Energy 0.141178 Eh
Sum of electronic and zero-point Energies -365.392205 Eh
Sum of electronic and thermal Energies -365.385351 Eh
Sum of electronic and thermal Enthalpies -365.384406 Eh
Sum of electronic and thermal Free Energies -365.422847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4463 0.7902 -0.9037 1.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7582 -51.6004 -57.9596 1.4082 -1.8003 0.7654

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