GENERAL INFO

Title: 000051776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -904.553376123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2155 1.6593 2.4478 11.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6714 -95.0091 -103.0584 11.2385 9.5101 13.5645

JOB |

Energies

Energy Value Units
SCF Done: -904.553321809 Eh
Zero-point correction 0.410110 Eh
Thermal correction to Energy 0.433908 Eh
Thermal correction to Enthalpy 0.434852 Eh
Thermal correction to Gibbs Free Energy 0.354360 Eh
Sum of electronic and zero-point Energies -904.143212 Eh
Sum of electronic and thermal Energies -904.119414 Eh
Sum of electronic and thermal Enthalpies -904.118470 Eh
Sum of electronic and thermal Free Energies -904.198961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0104 -7.6351 -0.9691 11.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8236 -68.6155 -112.6185 -22.5087 -1.2835 -2.8290

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