GENERAL INFO

Title: 000040241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 5
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: -1083.73536947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 -1.7347 1.6328 3.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9236 -153.3984 -132.9359 -11.6024 7.5608 12.3000

JOB |

Energies

Energy Value Units
SCF Done: -1083.73527085 Eh
Zero-point correction 0.320008 Eh
Thermal correction to Energy 0.343318 Eh
Thermal correction to Enthalpy 0.344262 Eh
Thermal correction to Gibbs Free Energy 0.265871 Eh
Sum of electronic and zero-point Energies -1083.415263 Eh
Sum of electronic and thermal Energies -1083.391953 Eh
Sum of electronic and thermal Enthalpies -1083.391009 Eh
Sum of electronic and thermal Free Energies -1083.469400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6760 2.3038 -0.4294 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4789 -154.5036 -131.8175 -13.2519 2.4631 12.2046

Report data Creative Commons License
This HTML file Creative Commons License