GENERAL INFO

Title: 000187000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 10
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: -1429.87714531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2895 -2.6780 3.4064 6.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7592 -163.0675 -161.2741 6.5111 -0.5801 -12.4970

JOB |

Energies

Energy Value Units
SCF Done: -1429.87708286 Eh
Zero-point correction 0.410774 Eh
Thermal correction to Energy 0.439875 Eh
Thermal correction to Enthalpy 0.440819 Eh
Thermal correction to Gibbs Free Energy 0.350066 Eh
Sum of electronic and zero-point Energies -1429.466309 Eh
Sum of electronic and thermal Energies -1429.437208 Eh
Sum of electronic and thermal Enthalpies -1429.436264 Eh
Sum of electronic and thermal Free Energies -1429.527017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9160 3.3163 3.2924 6.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2992 -164.2546 -160.6086 5.6961 1.8464 13.3189

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