GENERAL INFO

Title: 000040801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 3
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: -1074.56842335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 -3.6299 -2.9566 4.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1265 -147.1695 -142.6461 -8.1224 2.5503 -3.5250

JOB |

Energies

Energy Value Units
SCF Done: -1074.56832156 Eh
Zero-point correction 0.442035 Eh
Thermal correction to Energy 0.466219 Eh
Thermal correction to Enthalpy 0.467163 Eh
Thermal correction to Gibbs Free Energy 0.385239 Eh
Sum of electronic and zero-point Energies -1074.126286 Eh
Sum of electronic and thermal Energies -1074.102103 Eh
Sum of electronic and thermal Enthalpies -1074.101159 Eh
Sum of electronic and thermal Free Energies -1074.183082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4332 3.4568 3.1354 4.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6313 -147.7027 -143.1284 7.8146 -2.3575 -4.1521

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