GENERAL INFO

Title: 000070584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 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: -979.572070474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1025 0.1973 -2.7135 4.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6972 -130.6267 -139.6410 1.8622 -2.6668 -3.2821

JOB |

Energies

Energy Value Units
SCF Done: -979.572005476 Eh
Zero-point correction 0.452604 Eh
Thermal correction to Energy 0.474894 Eh
Thermal correction to Enthalpy 0.475838 Eh
Thermal correction to Gibbs Free Energy 0.399726 Eh
Sum of electronic and zero-point Energies -979.119401 Eh
Sum of electronic and thermal Energies -979.097111 Eh
Sum of electronic and thermal Enthalpies -979.096167 Eh
Sum of electronic and thermal Free Energies -979.172279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9964 -1.5381 2.4283 4.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4277 -130.1068 -140.5338 -3.1249 1.5169 2.3929

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