GENERAL INFO

Title: 000155015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1029.59333055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3405 3.5553 -0.8013 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8869 -125.6713 -123.1105 -3.4012 4.9626 4.0012

JOB |

Energies

Energy Value Units
SCF Done: -1029.59335817 Eh
Zero-point correction 0.313810 Eh
Thermal correction to Energy 0.335359 Eh
Thermal correction to Enthalpy 0.336303 Eh
Thermal correction to Gibbs Free Energy 0.261063 Eh
Sum of electronic and zero-point Energies -1029.279548 Eh
Sum of electronic and thermal Energies -1029.257999 Eh
Sum of electronic and thermal Enthalpies -1029.257055 Eh
Sum of electronic and thermal Free Energies -1029.332295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2056 3.6189 0.7274 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6266 -125.9485 -122.6784 3.0947 4.5731 -3.9928

Report data Creative Commons License
This HTML file Creative Commons License