GENERAL INFO

Title: 000139375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -326.404836561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8560 0.0706 2.0285 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9364 -45.2063 -48.1900 -0.9555 6.4913 0.1915

JOB |

Energies

Energy Value Units
SCF Done: -326.404837192 Eh
Zero-point correction 0.142138 Eh
Thermal correction to Energy 0.149445 Eh
Thermal correction to Enthalpy 0.150389 Eh
Thermal correction to Gibbs Free Energy 0.110476 Eh
Sum of electronic and zero-point Energies -326.262699 Eh
Sum of electronic and thermal Energies -326.255393 Eh
Sum of electronic and thermal Enthalpies -326.254448 Eh
Sum of electronic and thermal Free Energies -326.294361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7941 -0.0256 2.1429 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3311 -45.2228 -48.6222 -0.8880 -6.9882 -0.1801

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