GENERAL INFO

Title: 000041601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27317
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: -1075.79189131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9419 -4.1225 -0.7097 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8201 -146.9011 -147.7390 2.0479 3.0524 -1.5774

JOB |

Energies

Energy Value Units
SCF Done: -1075.79187132 Eh
Zero-point correction 0.464618 Eh
Thermal correction to Energy 0.490193 Eh
Thermal correction to Enthalpy 0.491137 Eh
Thermal correction to Gibbs Free Energy 0.403982 Eh
Sum of electronic and zero-point Energies -1075.327253 Eh
Sum of electronic and thermal Energies -1075.301678 Eh
Sum of electronic and thermal Enthalpies -1075.300734 Eh
Sum of electronic and thermal Free Energies -1075.387889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0308 4.1042 0.5495 4.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5641 -147.8564 -147.6292 -2.8527 -2.0584 -1.3829

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