GENERAL INFO

Title: 000034089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21445
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: -365.698558157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8288 -1.8757 -0.0279 2.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2780 -52.6957 -56.5502 -2.4300 1.5557 -1.4126

JOB |

Energies

Energy Value Units
SCF Done: -365.698562808 Eh
Zero-point correction 0.169266 Eh
Thermal correction to Energy 0.178494 Eh
Thermal correction to Enthalpy 0.179438 Eh
Thermal correction to Gibbs Free Energy 0.133795 Eh
Sum of electronic and zero-point Energies -365.529296 Eh
Sum of electronic and thermal Energies -365.520069 Eh
Sum of electronic and thermal Enthalpies -365.519125 Eh
Sum of electronic and thermal Free Energies -365.564767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9066 -1.7722 0.2978 2.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3824 -52.4977 -56.8393 2.8298 1.2199 1.0773

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