GENERAL INFO

Title: 000104456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 2
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: -676.558800498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1018 1.3393 -0.0420 1.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7320 -97.0267 -95.7852 5.7694 -4.3180 2.0807

JOB |

Energies

Energy Value Units
SCF Done: -676.558801339 Eh
Zero-point correction 0.354206 Eh
Thermal correction to Energy 0.374201 Eh
Thermal correction to Enthalpy 0.375145 Eh
Thermal correction to Gibbs Free Energy 0.301791 Eh
Sum of electronic and zero-point Energies -676.204595 Eh
Sum of electronic and thermal Energies -676.184600 Eh
Sum of electronic and thermal Enthalpies -676.183656 Eh
Sum of electronic and thermal Free Energies -676.257010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1388 -1.3359 -0.0329 1.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9735 -96.6739 -95.8585 6.1761 4.2006 -2.0632

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