GENERAL INFO

Title: 000194549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115392
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: -403.711913965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0008 0.0625 0.5454 1.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0274 -53.6630 -60.6273 -0.0039 0.1029 -0.8481

JOB |

Energies

Energy Value Units
SCF Done: -403.711943318 Eh
Zero-point correction 0.176082 Eh
Thermal correction to Energy 0.185156 Eh
Thermal correction to Enthalpy 0.186100 Eh
Thermal correction to Gibbs Free Energy 0.141898 Eh
Sum of electronic and zero-point Energies -403.535861 Eh
Sum of electronic and thermal Energies -403.526788 Eh
Sum of electronic and thermal Enthalpies -403.525843 Eh
Sum of electronic and thermal Free Energies -403.570046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9978 -0.0017 0.5536 1.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8858 -53.5614 -60.7357 -0.0022 0.0694 0.0083

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