GENERAL INFO

Title: 000137894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70645
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: -403.716468589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5994 -0.0100 -0.4486 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3437 -54.2556 -64.0484 -0.0003 0.1670 -0.2252

JOB |

Energies

Energy Value Units
SCF Done: -403.716463112 Eh
Zero-point correction 0.176771 Eh
Thermal correction to Energy 0.185475 Eh
Thermal correction to Enthalpy 0.186420 Eh
Thermal correction to Gibbs Free Energy 0.142628 Eh
Sum of electronic and zero-point Energies -403.539692 Eh
Sum of electronic and thermal Energies -403.530988 Eh
Sum of electronic and thermal Enthalpies -403.530044 Eh
Sum of electronic and thermal Free Energies -403.573836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5900 0.0006 0.5007 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8757 -54.2503 -64.0401 0.0016 0.0553 0.0032

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