GENERAL INFO

Title: 000042573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -955.833630139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7515 -2.3843 -0.8876 5.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9742 -118.0320 -120.3398 7.2076 3.1235 0.0626

JOB |

Energies

Energy Value Units
SCF Done: -955.833633744 Eh
Zero-point correction 0.345659 Eh
Thermal correction to Energy 0.368519 Eh
Thermal correction to Enthalpy 0.369463 Eh
Thermal correction to Gibbs Free Energy 0.290039 Eh
Sum of electronic and zero-point Energies -955.487974 Eh
Sum of electronic and thermal Energies -955.465114 Eh
Sum of electronic and thermal Enthalpies -955.464170 Eh
Sum of electronic and thermal Free Energies -955.543595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6598 2.5105 1.0161 5.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7677 -118.6826 -120.6363 -7.9561 -3.7460 -0.4125

Report data Creative Commons License
This HTML file Creative Commons License