GENERAL INFO

Title: 000012387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -519.489329366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1668 -1.2633 -0.0583 3.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3430 -70.3723 -66.4715 4.7156 0.3361 -0.1419

JOB |

Energies

Energy Value Units
SCF Done: -519.489334446 Eh
Zero-point correction 0.241738 Eh
Thermal correction to Energy 0.255341 Eh
Thermal correction to Enthalpy 0.256285 Eh
Thermal correction to Gibbs Free Energy 0.200072 Eh
Sum of electronic and zero-point Energies -519.247596 Eh
Sum of electronic and thermal Energies -519.233993 Eh
Sum of electronic and thermal Enthalpies -519.233049 Eh
Sum of electronic and thermal Free Energies -519.289263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1634 1.2732 0.0059 3.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0693 -70.4011 -66.4649 -4.9297 -0.0183 0.0024

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