GENERAL INFO

Title: 000029990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 2
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: -999.468033148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2896 0.8388 -2.0769 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4674 -136.7153 -136.8971 -4.2701 -7.7602 0.5602

JOB |

Energies

Energy Value Units
SCF Done: -999.468007112 Eh
Zero-point correction 0.440605 Eh
Thermal correction to Energy 0.462602 Eh
Thermal correction to Enthalpy 0.463546 Eh
Thermal correction to Gibbs Free Energy 0.387875 Eh
Sum of electronic and zero-point Energies -999.027402 Eh
Sum of electronic and thermal Energies -999.005405 Eh
Sum of electronic and thermal Enthalpies -999.004461 Eh
Sum of electronic and thermal Free Energies -999.080132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4296 0.3197 2.1293 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9059 -138.1047 -136.6521 3.8193 -7.7423 0.4593

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