GENERAL INFO

Title: 000297935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4
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: -953.458199993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1125 0.4814 -1.3578 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5917 -126.0155 -119.2639 -0.3900 -1.6641 -11.7380

JOB |

Energies

Energy Value Units
SCF Done: -953.458194201 Eh
Zero-point correction 0.303433 Eh
Thermal correction to Energy 0.323557 Eh
Thermal correction to Enthalpy 0.324501 Eh
Thermal correction to Gibbs Free Energy 0.251837 Eh
Sum of electronic and zero-point Energies -953.154761 Eh
Sum of electronic and thermal Energies -953.134637 Eh
Sum of electronic and thermal Enthalpies -953.133693 Eh
Sum of electronic and thermal Free Energies -953.206357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1383 0.3355 1.3215 4.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7218 -127.9388 -117.3619 0.7344 -1.4037 10.9998

Report data Creative Commons License
This HTML file Creative Commons License