GENERAL INFO

Title: 000267485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165152
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: -1029.52960525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6660 -4.6688 0.0573 4.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4844 -114.6006 -133.4869 -2.9584 -1.2273 -1.0154

JOB |

Energies

Energy Value Units
SCF Done: -1029.52960482 Eh
Zero-point correction 0.313285 Eh
Thermal correction to Energy 0.335000 Eh
Thermal correction to Enthalpy 0.335944 Eh
Thermal correction to Gibbs Free Energy 0.260206 Eh
Sum of electronic and zero-point Energies -1029.216320 Eh
Sum of electronic and thermal Energies -1029.194605 Eh
Sum of electronic and thermal Enthalpies -1029.193661 Eh
Sum of electronic and thermal Free Energies -1029.269399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6120 -4.6765 0.0046 4.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2619 -113.7491 -133.5497 4.2832 0.0344 0.0002

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