GENERAL INFO

Title: 000050063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -998.472596668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2365 3.4924 -0.2181 3.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1450 -132.2517 -136.3780 -1.3691 6.6786 0.1098

JOB |

Energies

Energy Value Units
SCF Done: -998.472558676 Eh
Zero-point correction 0.427213 Eh
Thermal correction to Energy 0.452619 Eh
Thermal correction to Enthalpy 0.453563 Eh
Thermal correction to Gibbs Free Energy 0.364842 Eh
Sum of electronic and zero-point Energies -998.045345 Eh
Sum of electronic and thermal Energies -998.019939 Eh
Sum of electronic and thermal Enthalpies -998.018995 Eh
Sum of electronic and thermal Free Energies -998.107717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3300 -3.4301 0.4904 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9931 -133.7365 -136.4942 1.3872 -6.5689 -0.3118

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