GENERAL INFO

Title: 000050071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1076.97629918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6222 -4.6606 -0.4666 4.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2620 -155.5370 -148.2945 2.1464 0.6276 2.4410

JOB |

Energies

Energy Value Units
SCF Done: -1076.97608451 Eh
Zero-point correction 0.482900 Eh
Thermal correction to Energy 0.510038 Eh
Thermal correction to Enthalpy 0.510982 Eh
Thermal correction to Gibbs Free Energy 0.420802 Eh
Sum of electronic and zero-point Energies -1076.493184 Eh
Sum of electronic and thermal Energies -1076.466047 Eh
Sum of electronic and thermal Enthalpies -1076.465103 Eh
Sum of electronic and thermal Free Energies -1076.555283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2789 4.6972 -0.4248 4.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3014 -153.9095 -148.3398 8.6141 -0.0956 -2.5409

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