GENERAL INFO

Title: 000004945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -867.792092078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0705 1.2880 -0.5310 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1275 -123.2077 -122.8399 -2.4339 4.4016 -2.9715

JOB |

Energies

Energy Value Units
SCF Done: -867.792114586 Eh
Zero-point correction 0.392311 Eh
Thermal correction to Energy 0.413364 Eh
Thermal correction to Enthalpy 0.414308 Eh
Thermal correction to Gibbs Free Energy 0.341627 Eh
Sum of electronic and zero-point Energies -867.399804 Eh
Sum of electronic and thermal Energies -867.378751 Eh
Sum of electronic and thermal Enthalpies -867.377807 Eh
Sum of electronic and thermal Free Energies -867.450487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0489 1.3457 -0.4181 1.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4981 -122.4570 -123.6505 -2.6052 4.0674 -2.8422

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