GENERAL INFO

Title: 000047860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 4
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: -1071.16810629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6749 0.0787 1.3821 1.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7614 -125.6981 -138.6846 0.5716 -3.6278 0.6975

JOB |

Energies

Energy Value Units
SCF Done: -1071.16817049 Eh
Zero-point correction 0.390025 Eh
Thermal correction to Energy 0.413328 Eh
Thermal correction to Enthalpy 0.414272 Eh
Thermal correction to Gibbs Free Energy 0.335668 Eh
Sum of electronic and zero-point Energies -1070.778145 Eh
Sum of electronic and thermal Energies -1070.754842 Eh
Sum of electronic and thermal Enthalpies -1070.753898 Eh
Sum of electronic and thermal Free Energies -1070.832502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6859 -0.0737 1.3770 1.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6245 -125.6344 -139.1110 -1.2144 3.5953 -0.3587

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