GENERAL INFO

Title: 000131233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -822.833172583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8120 4.1876 1.9351 4.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7551 -101.6823 -114.8763 8.5984 7.1479 -10.0971

JOB |

Energies

Energy Value Units
SCF Done: -822.833184810 Eh
Zero-point correction 0.349995 Eh
Thermal correction to Energy 0.370819 Eh
Thermal correction to Enthalpy 0.371763 Eh
Thermal correction to Gibbs Free Energy 0.297072 Eh
Sum of electronic and zero-point Energies -822.483189 Eh
Sum of electronic and thermal Energies -822.462366 Eh
Sum of electronic and thermal Enthalpies -822.461421 Eh
Sum of electronic and thermal Free Energies -822.536113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7366 4.2301 1.8720 4.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5994 -102.6210 -114.5187 9.3587 7.0292 -10.4248

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