GENERAL INFO

Title: 000044673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -406.363541453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0168 1.3149 -0.4691 1.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0671 -64.1595 -53.4871 3.2697 1.0400 3.0306

JOB |

Energies

Energy Value Units
SCF Done: -406.363567016 Eh
Zero-point correction 0.232751 Eh
Thermal correction to Energy 0.245137 Eh
Thermal correction to Enthalpy 0.246081 Eh
Thermal correction to Gibbs Free Energy 0.195495 Eh
Sum of electronic and zero-point Energies -406.130816 Eh
Sum of electronic and thermal Energies -406.118430 Eh
Sum of electronic and thermal Enthalpies -406.117486 Eh
Sum of electronic and thermal Free Energies -406.168072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9938 -1.2964 0.5614 1.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2284 -63.4584 -54.0369 -3.4748 -0.7153 3.8886

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