GENERAL INFO

Title: 000056759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1075.76473532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -7.1971 -1.2839 7.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6070 -146.7498 -143.1190 -8.9857 0.5150 9.8543

JOB |

Energies

Energy Value Units
SCF Done: -1075.76468166 Eh
Zero-point correction 0.463128 Eh
Thermal correction to Energy 0.488343 Eh
Thermal correction to Enthalpy 0.489287 Eh
Thermal correction to Gibbs Free Energy 0.403544 Eh
Sum of electronic and zero-point Energies -1075.301553 Eh
Sum of electronic and thermal Energies -1075.276339 Eh
Sum of electronic and thermal Enthalpies -1075.275395 Eh
Sum of electronic and thermal Free Energies -1075.361137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5291 7.3070 0.3162 7.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8991 -143.2865 -147.2408 -10.1186 -3.4007 -8.8065

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