GENERAL INFO

Title: 000265375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166665
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: -403.705982261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6497 -1.4245 -0.5250 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3398 -61.5041 -58.6461 -0.5053 -3.5269 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -403.705972243 Eh
Zero-point correction 0.175545 Eh
Thermal correction to Energy 0.184618 Eh
Thermal correction to Enthalpy 0.185562 Eh
Thermal correction to Gibbs Free Energy 0.141000 Eh
Sum of electronic and zero-point Energies -403.530428 Eh
Sum of electronic and thermal Energies -403.521354 Eh
Sum of electronic and thermal Enthalpies -403.520410 Eh
Sum of electronic and thermal Free Energies -403.564972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5150 1.6344 -0.2463 2.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8926 -58.4575 -61.6458 2.6134 2.0375 2.7675

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