GENERAL INFO

Title: 000116276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -966.797357555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -5.3858 -0.0016 5.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
60.9732 -113.4138 -113.2452 0.1386 9.7473 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -966.797366317 Eh
Zero-point correction 0.551529 Eh
Thermal correction to Energy 0.576095 Eh
Thermal correction to Enthalpy 0.577039 Eh
Thermal correction to Gibbs Free Energy 0.496968 Eh
Sum of electronic and zero-point Energies -966.245837 Eh
Sum of electronic and thermal Energies -966.221271 Eh
Sum of electronic and thermal Enthalpies -966.220327 Eh
Sum of electronic and thermal Free Energies -966.300399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.1092 0.0001 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
61.0933 -113.7160 -113.3652 -0.0009 -8.6078 -0.0003

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