GENERAL INFO

Title: 000126919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 6
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: -1161.44495138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1917 1.7098 -0.7926 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7906 -129.5278 -146.1744 -5.3780 18.3355 1.3274

JOB |

Energies

Energy Value Units
SCF Done: -1161.44495345 Eh
Zero-point correction 0.372819 Eh
Thermal correction to Energy 0.397618 Eh
Thermal correction to Enthalpy 0.398562 Eh
Thermal correction to Gibbs Free Energy 0.314209 Eh
Sum of electronic and zero-point Energies -1161.072134 Eh
Sum of electronic and thermal Energies -1161.047336 Eh
Sum of electronic and thermal Enthalpies -1161.046392 Eh
Sum of electronic and thermal Free Energies -1161.130744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0998 1.3653 -1.4433 2.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9542 -130.7103 -146.8395 0.5910 19.1308 -4.1836

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