GENERAL INFO

Title: 000202711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -714.618380846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1831 2.7385 0.6301 2.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8122 -101.8666 -98.4075 -2.6863 1.2444 -0.2571

JOB |

Energies

Energy Value Units
SCF Done: -714.618243008 Eh
Zero-point correction 0.363065 Eh
Thermal correction to Energy 0.381784 Eh
Thermal correction to Enthalpy 0.382728 Eh
Thermal correction to Gibbs Free Energy 0.315835 Eh
Sum of electronic and zero-point Energies -714.255178 Eh
Sum of electronic and thermal Energies -714.236459 Eh
Sum of electronic and thermal Enthalpies -714.235515 Eh
Sum of electronic and thermal Free Energies -714.302408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2245 2.6703 -0.8669 2.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7913 -101.3954 -99.1179 -1.6179 2.3651 1.5122

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