GENERAL INFO

Title: 000034492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -712.186132383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8695 -2.4173 -1.0554 2.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1700 -91.2672 -99.3978 6.3236 1.5260 -5.0285

JOB |

Energies

Energy Value Units
SCF Done: -712.186037709 Eh
Zero-point correction 0.315691 Eh
Thermal correction to Energy 0.334140 Eh
Thermal correction to Enthalpy 0.335084 Eh
Thermal correction to Gibbs Free Energy 0.266657 Eh
Sum of electronic and zero-point Energies -711.870346 Eh
Sum of electronic and thermal Energies -711.851898 Eh
Sum of electronic and thermal Enthalpies -711.850954 Eh
Sum of electronic and thermal Free Energies -711.919381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 -2.1914 1.1848 2.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0532 -93.1073 -99.8538 -5.3613 1.3844 4.9425

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