GENERAL INFO

Title: 000287347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N
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: -403.707645590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2629 -0.3602 0.0644 6.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4203 -54.5271 -61.4433 2.9344 -0.1515 0.6406

JOB |

Energies

Energy Value Units
SCF Done: -403.707651243 Eh
Zero-point correction 0.175120 Eh
Thermal correction to Energy 0.184655 Eh
Thermal correction to Enthalpy 0.185599 Eh
Thermal correction to Gibbs Free Energy 0.140191 Eh
Sum of electronic and zero-point Energies -403.532531 Eh
Sum of electronic and thermal Energies -403.522997 Eh
Sum of electronic and thermal Enthalpies -403.522053 Eh
Sum of electronic and thermal Free Energies -403.567460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2652 -0.3210 -0.0349 6.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6002 -54.4984 -61.4524 -2.9799 -0.0494 -0.5642

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