GENERAL INFO

Title: 000007259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4577
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: -365.712451136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3330 1.5014 0.0579 2.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8892 -46.2990 -59.6707 -2.0488 0.1267 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -365.712440480 Eh
Zero-point correction 0.169119 Eh
Thermal correction to Energy 0.178663 Eh
Thermal correction to Enthalpy 0.179607 Eh
Thermal correction to Gibbs Free Energy 0.134708 Eh
Sum of electronic and zero-point Energies -365.543322 Eh
Sum of electronic and thermal Energies -365.533778 Eh
Sum of electronic and thermal Enthalpies -365.532834 Eh
Sum of electronic and thermal Free Energies -365.577732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3109 1.5208 0.0565 2.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0292 -46.3387 -59.6699 -1.9649 0.1407 -0.0183

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