GENERAL INFO

Title: 000028975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22735
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: -1074.59082313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9448 -0.7726 0.7021 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6906 -155.2428 -145.9220 -1.1617 1.3017 0.1601

JOB |

Energies

Energy Value Units
SCF Done: -1074.59078243 Eh
Zero-point correction 0.437641 Eh
Thermal correction to Energy 0.463588 Eh
Thermal correction to Enthalpy 0.464532 Eh
Thermal correction to Gibbs Free Energy 0.378389 Eh
Sum of electronic and zero-point Energies -1074.153141 Eh
Sum of electronic and thermal Energies -1074.127194 Eh
Sum of electronic and thermal Enthalpies -1074.126250 Eh
Sum of electronic and thermal Free Energies -1074.212393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9396 0.7040 0.7831 2.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9246 -155.0348 -146.2107 -1.1323 -1.3023 -0.9378

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