GENERAL INFO

Title: 000261487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.694906544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -0.9733 0.1076 0.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8352 -80.7421 -79.1926 1.4686 2.2070 4.4935

JOB |

Energies

Energy Value Units
SCF Done: -522.694935014 Eh
Zero-point correction 0.280729 Eh
Thermal correction to Energy 0.295511 Eh
Thermal correction to Enthalpy 0.296455 Eh
Thermal correction to Gibbs Free Energy 0.236796 Eh
Sum of electronic and zero-point Energies -522.414206 Eh
Sum of electronic and thermal Energies -522.399424 Eh
Sum of electronic and thermal Enthalpies -522.398480 Eh
Sum of electronic and thermal Free Energies -522.458139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 0.9656 -0.1606 0.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8087 -80.3689 -79.6904 -1.3395 -2.2132 4.5522

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