GENERAL INFO

Title: 000178081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -923.099510139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2678 -4.3037 -1.4616 4.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5912 -145.6437 -137.7807 -12.3274 -2.0360 -1.6055

JOB |

Energies

Energy Value Units
SCF Done: -923.099465379 Eh
Zero-point correction 0.411237 Eh
Thermal correction to Energy 0.433151 Eh
Thermal correction to Enthalpy 0.434096 Eh
Thermal correction to Gibbs Free Energy 0.358425 Eh
Sum of electronic and zero-point Energies -922.688229 Eh
Sum of electronic and thermal Energies -922.666314 Eh
Sum of electronic and thermal Enthalpies -922.665370 Eh
Sum of electronic and thermal Free Energies -922.741041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2597 -4.2066 1.7269 4.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0797 -145.0912 -138.1357 13.2418 -3.1283 2.1757

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