GENERAL INFO

Title: 000025662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 1
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: -637.068164503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5547 0.3086 1.2554 1.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9081 -87.2849 -88.9955 -1.8256 0.9240 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -637.068240371 Eh
Zero-point correction 0.312475 Eh
Thermal correction to Energy 0.329151 Eh
Thermal correction to Enthalpy 0.330095 Eh
Thermal correction to Gibbs Free Energy 0.267695 Eh
Sum of electronic and zero-point Energies -636.755765 Eh
Sum of electronic and thermal Energies -636.739089 Eh
Sum of electronic and thermal Enthalpies -636.738145 Eh
Sum of electronic and thermal Free Energies -636.800545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6775 0.2467 -1.2080 1.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3207 -87.1787 -88.8286 1.5193 0.3706 0.1665

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