GENERAL INFO

Title: 000041902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -521.508451978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0977 -1.4462 -0.0099 1.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3839 -78.7564 -80.4445 -3.3792 -2.5356 0.3719

JOB |

Energies

Energy Value Units
SCF Done: -521.508446116 Eh
Zero-point correction 0.262171 Eh
Thermal correction to Energy 0.274074 Eh
Thermal correction to Enthalpy 0.275019 Eh
Thermal correction to Gibbs Free Energy 0.225508 Eh
Sum of electronic and zero-point Energies -521.246275 Eh
Sum of electronic and thermal Energies -521.234372 Eh
Sum of electronic and thermal Enthalpies -521.233428 Eh
Sum of electronic and thermal Free Energies -521.282938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0787 1.4603 0.0134 1.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7278 -78.7062 -80.5015 -3.2628 2.4454 -0.3864

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