GENERAL INFO

Title: 000116135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 2
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: -944.179945753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7183 -4.0060 -1.2010 4.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1480 -142.8368 -123.4935 0.7146 -4.9683 0.7185

JOB |

Energies

Energy Value Units
SCF Done: -944.179782891 Eh
Zero-point correction 0.424020 Eh
Thermal correction to Energy 0.444873 Eh
Thermal correction to Enthalpy 0.445817 Eh
Thermal correction to Gibbs Free Energy 0.374042 Eh
Sum of electronic and zero-point Energies -943.755763 Eh
Sum of electronic and thermal Energies -943.734910 Eh
Sum of electronic and thermal Enthalpies -943.733965 Eh
Sum of electronic and thermal Free Energies -943.805740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1021 3.9279 0.7639 4.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0697 -142.9128 -123.8236 -2.4263 5.3801 2.2615

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