GENERAL INFO

Title: 000128548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1315.73997990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2803 1.6160 2.0460 5.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7178 -137.5746 -141.3581 -26.3210 -2.4316 2.8581

JOB |

Energies

Energy Value Units
SCF Done: -1315.73990368 Eh
Zero-point correction 0.396638 Eh
Thermal correction to Energy 0.422758 Eh
Thermal correction to Enthalpy 0.423702 Eh
Thermal correction to Gibbs Free Energy 0.341981 Eh
Sum of electronic and zero-point Energies -1315.343265 Eh
Sum of electronic and thermal Energies -1315.317145 Eh
Sum of electronic and thermal Enthalpies -1315.316201 Eh
Sum of electronic and thermal Free Energies -1315.397923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4180 -1.6209 1.7242 5.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3697 -139.4844 -141.6665 -25.9049 -0.4039 -1.6067

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