GENERAL INFO

Title: 000089066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.216429043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6794 -1.2784 0.0743 8.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6301 -69.6906 -73.0556 -7.7083 3.1372 0.8860

JOB |

Energies

Energy Value Units
SCF Done: -597.216453406 Eh
Zero-point correction 0.290744 Eh
Thermal correction to Energy 0.306824 Eh
Thermal correction to Enthalpy 0.307769 Eh
Thermal correction to Gibbs Free Energy 0.246304 Eh
Sum of electronic and zero-point Energies -596.925709 Eh
Sum of electronic and thermal Energies -596.909629 Eh
Sum of electronic and thermal Enthalpies -596.908685 Eh
Sum of electronic and thermal Free Energies -596.970150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9579 1.4651 -0.2882 8.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6401 -69.9459 -73.1656 6.9778 -2.3718 1.0062

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