GENERAL INFO

Title: 000119010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -403.755518568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3715 1.2939 0.0319 3.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9699 -54.6444 -61.3028 5.1576 0.1525 0.4341

JOB |

Energies

Energy Value Units
SCF Done: -403.755515602 Eh
Zero-point correction 0.178625 Eh
Thermal correction to Energy 0.186586 Eh
Thermal correction to Enthalpy 0.187530 Eh
Thermal correction to Gibbs Free Energy 0.145965 Eh
Sum of electronic and zero-point Energies -403.576890 Eh
Sum of electronic and thermal Energies -403.568930 Eh
Sum of electronic and thermal Enthalpies -403.567985 Eh
Sum of electronic and thermal Free Energies -403.609551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3542 1.3378 0.0378 3.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5806 -54.7955 -61.3063 5.4630 0.1625 0.3945

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