GENERAL INFO

Title: 000114458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90125
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: -712.186143222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3029 0.4124 0.4309 0.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5579 -81.3064 -99.5510 -9.5829 -0.3024 -6.1905

JOB |

Energies

Energy Value Units
SCF Done: -712.186194920 Eh
Zero-point correction 0.316110 Eh
Thermal correction to Energy 0.334134 Eh
Thermal correction to Enthalpy 0.335078 Eh
Thermal correction to Gibbs Free Energy 0.269689 Eh
Sum of electronic and zero-point Energies -711.870085 Eh
Sum of electronic and thermal Energies -711.852061 Eh
Sum of electronic and thermal Enthalpies -711.851117 Eh
Sum of electronic and thermal Free Energies -711.916505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2787 -0.3591 0.4906 0.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9375 -78.4864 -101.0932 -7.7661 2.0238 2.8415

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