GENERAL INFO

Title: 000014763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 37 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -929.409923556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3726 -3.7514 1.2837 20.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
4.7173 -111.1214 -130.1441 -10.7910 4.5711 5.1176

JOB |

Energies

Energy Value Units
SCF Done: -929.409882681 Eh
Zero-point correction 0.529588 Eh
Thermal correction to Energy 0.556710 Eh
Thermal correction to Enthalpy 0.557654 Eh
Thermal correction to Gibbs Free Energy 0.467756 Eh
Sum of electronic and zero-point Energies -928.880294 Eh
Sum of electronic and thermal Energies -928.853173 Eh
Sum of electronic and thermal Enthalpies -928.852229 Eh
Sum of electronic and thermal Free Energies -928.942127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3321 -3.8935 0.3973 21.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
12.9788 -113.3950 -127.8752 -11.8151 1.5698 8.2153

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