GENERAL INFO

Title: 000091249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -522.706926481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1892 0.3651 1.0249 1.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1219 -74.8289 -83.1560 2.5804 7.9687 -1.5379

JOB |

Energies

Energy Value Units
SCF Done: -522.706848324 Eh
Zero-point correction 0.280109 Eh
Thermal correction to Energy 0.295287 Eh
Thermal correction to Enthalpy 0.296231 Eh
Thermal correction to Gibbs Free Energy 0.238045 Eh
Sum of electronic and zero-point Energies -522.426740 Eh
Sum of electronic and thermal Energies -522.411561 Eh
Sum of electronic and thermal Enthalpies -522.410617 Eh
Sum of electronic and thermal Free Energies -522.468804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 -0.1819 -1.0752 1.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8505 -74.6933 -83.4843 -1.3659 -8.1681 -0.4073

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