GENERAL INFO

Title: 000114860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90045
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: -835.691581572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2586 0.6802 0.2454 2.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3884 -127.0304 -122.9949 0.0758 0.0886 -1.4082

JOB |

Energies

Energy Value Units
SCF Done: -835.691483535 Eh
Zero-point correction 0.502438 Eh
Thermal correction to Energy 0.524456 Eh
Thermal correction to Enthalpy 0.525400 Eh
Thermal correction to Gibbs Free Energy 0.451905 Eh
Sum of electronic and zero-point Energies -835.189045 Eh
Sum of electronic and thermal Energies -835.167028 Eh
Sum of electronic and thermal Enthalpies -835.166083 Eh
Sum of electronic and thermal Free Energies -835.239578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2738 -0.6358 -0.2252 2.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4503 -127.1947 -122.8499 0.3157 -0.2847 -1.1622

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