GENERAL INFO

Title: 000005826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.943053095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4356 -0.8317 -0.9420 1.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2459 -56.0747 -63.5714 4.5621 1.9178 2.0160

JOB |

Energies

Energy Value Units
SCF Done: -404.943060815 Eh
Zero-point correction 0.198316 Eh
Thermal correction to Energy 0.208433 Eh
Thermal correction to Enthalpy 0.209377 Eh
Thermal correction to Gibbs Free Energy 0.162390 Eh
Sum of electronic and zero-point Energies -404.744745 Eh
Sum of electronic and thermal Energies -404.734628 Eh
Sum of electronic and thermal Enthalpies -404.733684 Eh
Sum of electronic and thermal Free Energies -404.780670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4702 -0.9190 0.8392 1.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0941 -55.9770 -63.9881 -4.6218 1.2170 -1.0387

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