GENERAL INFO

Title: 000113502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 10 O 2
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: -1325.11369444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0983 -1.1429 -0.1556 1.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-505.0350 -147.2192 -172.4248 -7.3840 -72.1191 -3.6452

JOB |

Energies

Energy Value Units
SCF Done: -1325.11368547 Eh
Zero-point correction 0.506613 Eh
Thermal correction to Energy 0.538299 Eh
Thermal correction to Enthalpy 0.539243 Eh
Thermal correction to Gibbs Free Energy 0.435749 Eh
Sum of electronic and zero-point Energies -1324.607072 Eh
Sum of electronic and thermal Energies -1324.575386 Eh
Sum of electronic and thermal Enthalpies -1324.574442 Eh
Sum of electronic and thermal Free Energies -1324.677936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0989 1.1452 0.1370 1.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-504.2939 -147.5666 -173.0480 8.4448 73.6890 -4.0921

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