GENERAL INFO

Title: 000113499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 7 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: -1231.13599563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0299 1.1031 -0.7164 1.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2635 -161.2800 -156.2589 -4.5310 -0.6429 1.2868

JOB |

Energies

Energy Value Units
SCF Done: -1231.13595346 Eh
Zero-point correction 0.410941 Eh
Thermal correction to Energy 0.436966 Eh
Thermal correction to Enthalpy 0.437910 Eh
Thermal correction to Gibbs Free Energy 0.347860 Eh
Sum of electronic and zero-point Energies -1230.725012 Eh
Sum of electronic and thermal Energies -1230.698987 Eh
Sum of electronic and thermal Enthalpies -1230.698043 Eh
Sum of electronic and thermal Free Energies -1230.788094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0305 -1.1708 -0.5991 1.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2611 -161.4977 -156.1633 -4.4766 1.1192 -0.8560

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