GENERAL INFO

Title: 000232971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4
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: -1029.47935259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5808 0.4715 -0.5284 2.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5746 -100.0208 -130.4294 -9.1933 -0.7684 1.5427

JOB |

Energies

Energy Value Units
SCF Done: -1029.47933482 Eh
Zero-point correction 0.311589 Eh
Thermal correction to Energy 0.333577 Eh
Thermal correction to Enthalpy 0.334521 Eh
Thermal correction to Gibbs Free Energy 0.259506 Eh
Sum of electronic and zero-point Energies -1029.167745 Eh
Sum of electronic and thermal Energies -1029.145758 Eh
Sum of electronic and thermal Enthalpies -1029.144813 Eh
Sum of electronic and thermal Free Energies -1029.219828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6112 0.2703 0.5194 2.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5994 -98.8983 -130.0406 6.1959 -1.3259 -3.1960

Report data Creative Commons License
This HTML file Creative Commons License