GENERAL INFO

Title: 000139415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -481.075869583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4013 1.4028 0.0193 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1025 -63.2881 -77.1630 -1.1046 -1.3953 -0.8733

JOB |

Energies

Energy Value Units
SCF Done: -481.075846420 Eh
Zero-point correction 0.210856 Eh
Thermal correction to Energy 0.221734 Eh
Thermal correction to Enthalpy 0.222678 Eh
Thermal correction to Gibbs Free Energy 0.173358 Eh
Sum of electronic and zero-point Energies -480.864990 Eh
Sum of electronic and thermal Energies -480.854113 Eh
Sum of electronic and thermal Enthalpies -480.853168 Eh
Sum of electronic and thermal Free Energies -480.902489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4254 -1.3328 -0.2784 2.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9958 -63.4840 -76.9986 0.6119 1.5966 1.6891

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