GENERAL INFO

Title: 000024058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17905
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: -601.455704944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1435 0.1994 -3.4120 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4526 -87.5634 -92.8682 4.6610 -3.0856 4.0761

JOB |

Energies

Energy Value Units
SCF Done: -601.455620708 Eh
Zero-point correction 0.351541 Eh
Thermal correction to Energy 0.370155 Eh
Thermal correction to Enthalpy 0.371099 Eh
Thermal correction to Gibbs Free Energy 0.302247 Eh
Sum of electronic and zero-point Energies -601.104080 Eh
Sum of electronic and thermal Energies -601.085466 Eh
Sum of electronic and thermal Enthalpies -601.084522 Eh
Sum of electronic and thermal Free Energies -601.153373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1204 0.0932 -3.4244 3.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0606 -86.1851 -92.9680 4.2812 -3.8057 3.7000

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