GENERAL INFO

Title: 000182466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114239
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: -770.803493544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1245 -2.2457 -1.8532 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0170 -105.9053 -113.5648 3.1577 3.6877 -2.9084

JOB |

Energies

Energy Value Units
SCF Done: -770.803453557 Eh
Zero-point correction 0.394742 Eh
Thermal correction to Energy 0.410019 Eh
Thermal correction to Enthalpy 0.410963 Eh
Thermal correction to Gibbs Free Energy 0.354198 Eh
Sum of electronic and zero-point Energies -770.408711 Eh
Sum of electronic and thermal Energies -770.393435 Eh
Sum of electronic and thermal Enthalpies -770.392491 Eh
Sum of electronic and thermal Free Energies -770.449256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1712 -1.0899 2.6623 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7633 -105.1284 -114.6468 -1.1680 4.5955 -1.5168

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