GENERAL INFO

Title: 000005395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -558.763853574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3314 1.1520 1.5407 2.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8321 -75.5904 -76.3012 -5.6628 -0.3219 -5.5327

JOB |

Energies

Energy Value Units
SCF Done: -558.763856507 Eh
Zero-point correction 0.270819 Eh
Thermal correction to Energy 0.284867 Eh
Thermal correction to Enthalpy 0.285811 Eh
Thermal correction to Gibbs Free Energy 0.232803 Eh
Sum of electronic and zero-point Energies -558.493038 Eh
Sum of electronic and thermal Energies -558.478989 Eh
Sum of electronic and thermal Enthalpies -558.478045 Eh
Sum of electronic and thermal Free Energies -558.531053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3263 -1.1558 1.5423 2.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7654 -75.6328 -76.3721 -5.6541 0.3351 5.5318

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