GENERAL INFO

Title: 000167448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -868.962906710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0795 0.4429 -1.0962 1.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6300 -121.7759 -126.1505 6.9639 -5.2614 -2.3476

JOB |

Energies

Energy Value Units
SCF Done: -868.962958392 Eh
Zero-point correction 0.419383 Eh
Thermal correction to Energy 0.438642 Eh
Thermal correction to Enthalpy 0.439586 Eh
Thermal correction to Gibbs Free Energy 0.372189 Eh
Sum of electronic and zero-point Energies -868.543575 Eh
Sum of electronic and thermal Energies -868.524316 Eh
Sum of electronic and thermal Enthalpies -868.523372 Eh
Sum of electronic and thermal Free Energies -868.590769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1099 -0.4475 1.0640 1.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3328 -121.5950 -126.4516 -7.0490 5.1892 -2.2629

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