GENERAL INFO

Title: 000115559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -885.047185240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2305 3.0510 2.2633 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9441 -122.1379 -133.1016 -11.8028 -14.1707 -3.3184

JOB |

Energies

Energy Value Units
SCF Done: -885.047136086 Eh
Zero-point correction 0.406756 Eh
Thermal correction to Energy 0.427147 Eh
Thermal correction to Enthalpy 0.428091 Eh
Thermal correction to Gibbs Free Energy 0.353523 Eh
Sum of electronic and zero-point Energies -884.640380 Eh
Sum of electronic and thermal Energies -884.619989 Eh
Sum of electronic and thermal Enthalpies -884.619045 Eh
Sum of electronic and thermal Free Energies -884.693613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2827 -2.9264 2.3952 3.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1657 -121.9277 -132.8262 -10.6532 14.3779 2.5402

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