GENERAL INFO

Title: 000030944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -443.010150239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9386 0.7589 -0.2248 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5561 -59.8186 -70.0454 -0.7684 -0.1122 3.4283

JOB |

Energies

Energy Value Units
SCF Done: -443.010137102 Eh
Zero-point correction 0.204828 Eh
Thermal correction to Energy 0.214849 Eh
Thermal correction to Enthalpy 0.215793 Eh
Thermal correction to Gibbs Free Energy 0.169932 Eh
Sum of electronic and zero-point Energies -442.805309 Eh
Sum of electronic and thermal Energies -442.795288 Eh
Sum of electronic and thermal Enthalpies -442.794344 Eh
Sum of electronic and thermal Free Energies -442.840205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9323 -0.7807 0.2026 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0506 -60.0035 -69.8266 0.6836 0.1262 3.7305

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