GENERAL INFO

Title: 000074523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 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: -538.990328338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0227 -4.1066 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4888 -75.3647 -79.9409 3.9886 -0.0226 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -538.990325990 Eh
Zero-point correction 0.284789 Eh
Thermal correction to Energy 0.300565 Eh
Thermal correction to Enthalpy 0.301510 Eh
Thermal correction to Gibbs Free Energy 0.238964 Eh
Sum of electronic and zero-point Energies -538.705537 Eh
Sum of electronic and thermal Energies -538.689761 Eh
Sum of electronic and thermal Enthalpies -538.688816 Eh
Sum of electronic and thermal Free Energies -538.751362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -4.1066 -0.0146 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5738 -80.0657 -75.2796 0.0118 -4.0500 -0.0092

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