GENERAL INFO

Title: 000053938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -864.194707722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3740 2.3425 2.8380 3.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3750 -121.5776 -124.0046 7.5759 6.2687 0.4954

JOB |

Energies

Energy Value Units
SCF Done: -864.194697814 Eh
Zero-point correction 0.406358 Eh
Thermal correction to Energy 0.429295 Eh
Thermal correction to Enthalpy 0.430239 Eh
Thermal correction to Gibbs Free Energy 0.350065 Eh
Sum of electronic and zero-point Energies -863.788340 Eh
Sum of electronic and thermal Energies -863.765403 Eh
Sum of electronic and thermal Enthalpies -863.764459 Eh
Sum of electronic and thermal Free Energies -863.844633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 3.6671 0.3269 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3575 -122.9959 -122.9809 -10.4299 -2.4503 0.8972

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