GENERAL INFO

Title: 000199233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -708.315169981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0790 2.2012 2.0719 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1995 -99.8091 -94.6630 7.5169 0.4753 -1.4241

JOB |

Energies

Energy Value Units
SCF Done: -708.315104947 Eh
Zero-point correction 0.316993 Eh
Thermal correction to Energy 0.334858 Eh
Thermal correction to Enthalpy 0.335803 Eh
Thermal correction to Gibbs Free Energy 0.268596 Eh
Sum of electronic and zero-point Energies -707.998112 Eh
Sum of electronic and thermal Energies -707.980247 Eh
Sum of electronic and thermal Enthalpies -707.979302 Eh
Sum of electronic and thermal Free Energies -708.046509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1484 -0.5989 -2.9372 3.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4296 -97.5896 -97.6553 -4.8468 -4.2766 -3.4105

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