GENERAL INFO

Title: 000025113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17729
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: -601.453818056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6104 -1.6383 -3.0799 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6507 -91.9785 -93.2577 4.5548 2.1728 -4.6147

JOB |

Energies

Energy Value Units
SCF Done: -601.453773713 Eh
Zero-point correction 0.351843 Eh
Thermal correction to Energy 0.370376 Eh
Thermal correction to Enthalpy 0.371320 Eh
Thermal correction to Gibbs Free Energy 0.301581 Eh
Sum of electronic and zero-point Energies -601.101931 Eh
Sum of electronic and thermal Energies -601.083398 Eh
Sum of electronic and thermal Enthalpies -601.082454 Eh
Sum of electronic and thermal Free Energies -601.152193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6527 -2.4645 2.4409 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7933 -95.0380 -90.1388 -5.2674 0.6519 4.1615

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