GENERAL INFO

Title: 000176398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -366.067900220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5461 -0.0008 -0.4179 1.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8713 -39.7242 -53.1932 0.0030 -3.1203 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -366.067900818 Eh
Zero-point correction 0.184135 Eh
Thermal correction to Energy 0.192925 Eh
Thermal correction to Enthalpy 0.193869 Eh
Thermal correction to Gibbs Free Energy 0.149763 Eh
Sum of electronic and zero-point Energies -365.883766 Eh
Sum of electronic and thermal Energies -365.874976 Eh
Sum of electronic and thermal Enthalpies -365.874032 Eh
Sum of electronic and thermal Free Energies -365.918138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3065 -0.0002 0.4409 2.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2533 -39.7242 -53.1971 -0.0010 3.0108 -0.0004

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