GENERAL INFO

Title: 000050900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1001.84782026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7264 2.2410 1.1888 3.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8351 -145.4372 -141.3450 -17.0889 1.2080 -0.8016

JOB |

Energies

Energy Value Units
SCF Done: -1001.84778399 Eh
Zero-point correction 0.478240 Eh
Thermal correction to Energy 0.505077 Eh
Thermal correction to Enthalpy 0.506021 Eh
Thermal correction to Gibbs Free Energy 0.418733 Eh
Sum of electronic and zero-point Energies -1001.369544 Eh
Sum of electronic and thermal Energies -1001.342707 Eh
Sum of electronic and thermal Enthalpies -1001.341763 Eh
Sum of electronic and thermal Free Energies -1001.429051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6132 2.2876 1.2573 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0654 -143.7690 -141.4087 -19.5053 0.2677 -0.8323

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