GENERAL INFO

Title: 000208421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122074
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: -821.648504858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4098 4.1019 0.7082 4.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2042 -111.9020 -106.5175 -2.5923 -0.3270 -1.2115

JOB |

Energies

Energy Value Units
SCF Done: -821.648528841 Eh
Zero-point correction 0.331160 Eh
Thermal correction to Energy 0.349248 Eh
Thermal correction to Enthalpy 0.350192 Eh
Thermal correction to Gibbs Free Energy 0.285175 Eh
Sum of electronic and zero-point Energies -821.317369 Eh
Sum of electronic and thermal Energies -821.299281 Eh
Sum of electronic and thermal Enthalpies -821.298337 Eh
Sum of electronic and thermal Free Energies -821.363353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3015 -4.2234 -0.0090 4.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1334 -113.0536 -106.2579 -2.9154 -0.0560 -0.0340

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