GENERAL INFO

Title: 000096224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 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: -835.753974818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6936 -3.6285 -0.9790 4.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8802 -134.0469 -124.9048 12.7640 4.0276 -0.9520

JOB |

Energies

Energy Value Units
SCF Done: -835.753909184 Eh
Zero-point correction 0.499950 Eh
Thermal correction to Energy 0.524280 Eh
Thermal correction to Enthalpy 0.525224 Eh
Thermal correction to Gibbs Free Energy 0.441601 Eh
Sum of electronic and zero-point Energies -835.253960 Eh
Sum of electronic and thermal Energies -835.229629 Eh
Sum of electronic and thermal Enthalpies -835.228685 Eh
Sum of electronic and thermal Free Energies -835.312308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6840 3.7120 -0.6131 4.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5426 -134.2055 -124.7569 13.5741 -2.8779 -0.1205

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