GENERAL INFO

Title: 000209794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 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: -601.444079448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0004 0.3455 3.2837 3.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7968 -90.0957 -92.8839 -2.0423 0.0866 0.7639

JOB |

Energies

Energy Value Units
SCF Done: -601.444079296 Eh
Zero-point correction 0.351328 Eh
Thermal correction to Energy 0.369820 Eh
Thermal correction to Enthalpy 0.370764 Eh
Thermal correction to Gibbs Free Energy 0.303825 Eh
Sum of electronic and zero-point Energies -601.092751 Eh
Sum of electronic and thermal Energies -601.074260 Eh
Sum of electronic and thermal Enthalpies -601.073316 Eh
Sum of electronic and thermal Free Energies -601.140254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9637 -0.5953 3.2701 3.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0178 -89.7732 -93.0267 -2.4510 -0.1882 -0.6572

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