GENERAL INFO

Title: 000035456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24398
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: -365.629164001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8094 -0.0361 -1.0305 3.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5545 -50.9535 -54.0728 -0.2721 -2.1778 0.4797

JOB |

Energies

Energy Value Units
SCF Done: -365.629168220 Eh
Zero-point correction 0.166102 Eh
Thermal correction to Energy 0.175932 Eh
Thermal correction to Enthalpy 0.176876 Eh
Thermal correction to Gibbs Free Energy 0.131625 Eh
Sum of electronic and zero-point Energies -365.463066 Eh
Sum of electronic and thermal Energies -365.453236 Eh
Sum of electronic and thermal Enthalpies -365.452292 Eh
Sum of electronic and thermal Free Energies -365.497543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8107 -0.0177 -1.0259 3.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1722 -50.9722 -54.0144 -0.0209 -2.1850 0.6005

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