GENERAL INFO

Title: 000209587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 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: -770.869845361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2186 -0.7361 2.5513 2.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8448 -114.1270 -112.4551 -3.2448 4.5927 4.1200

JOB |

Energies

Energy Value Units
SCF Done: -770.869791059 Eh
Zero-point correction 0.384358 Eh
Thermal correction to Energy 0.405665 Eh
Thermal correction to Enthalpy 0.406610 Eh
Thermal correction to Gibbs Free Energy 0.333372 Eh
Sum of electronic and zero-point Energies -770.485433 Eh
Sum of electronic and thermal Energies -770.464126 Eh
Sum of electronic and thermal Enthalpies -770.463181 Eh
Sum of electronic and thermal Free Energies -770.536419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 -2.1483 -1.3778 2.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8098 -110.9980 -116.0347 -2.9042 -3.8211 -3.6801

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