GENERAL INFO

Title: 000185454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 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: -1021.62355476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2996 -1.4614 -1.0144 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0176 -128.0450 -146.8187 16.7501 12.6641 -0.4716

JOB |

Energies

Energy Value Units
SCF Done: -1021.62345729 Eh
Zero-point correction 0.465614 Eh
Thermal correction to Energy 0.490769 Eh
Thermal correction to Enthalpy 0.491713 Eh
Thermal correction to Gibbs Free Energy 0.406761 Eh
Sum of electronic and zero-point Energies -1021.157843 Eh
Sum of electronic and thermal Energies -1021.132689 Eh
Sum of electronic and thermal Enthalpies -1021.131744 Eh
Sum of electronic and thermal Free Energies -1021.216696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0973 1.5996 0.8282 1.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7753 -134.0924 -145.6413 -15.9886 -10.8914 -3.7281

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