GENERAL INFO

Title: 000188572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 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: -821.604197993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4217 -0.5590 0.2177 1.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7972 -95.9092 -125.3740 4.0490 0.8022 -1.3695

JOB |

Energies

Energy Value Units
SCF Done: -821.604142784 Eh
Zero-point correction 0.330601 Eh
Thermal correction to Energy 0.348666 Eh
Thermal correction to Enthalpy 0.349610 Eh
Thermal correction to Gibbs Free Energy 0.283263 Eh
Sum of electronic and zero-point Energies -821.273541 Eh
Sum of electronic and thermal Energies -821.255476 Eh
Sum of electronic and thermal Enthalpies -821.254532 Eh
Sum of electronic and thermal Free Energies -821.320880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4224 0.5978 0.0502 1.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6089 -107.5361 -112.7093 -0.4779 -4.8792 14.6980

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