GENERAL INFO

Title: 000026625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16883
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: -1029.61378452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 1.5819 2.0818 2.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9768 -131.3351 -119.8705 0.3930 -1.8819 -11.3064

JOB |

Energies

Energy Value Units
SCF Done: -1029.61377709 Eh
Zero-point correction 0.314022 Eh
Thermal correction to Energy 0.335441 Eh
Thermal correction to Enthalpy 0.336385 Eh
Thermal correction to Gibbs Free Energy 0.262275 Eh
Sum of electronic and zero-point Energies -1029.299755 Eh
Sum of electronic and thermal Energies -1029.278336 Eh
Sum of electronic and thermal Enthalpies -1029.277392 Eh
Sum of electronic and thermal Free Energies -1029.351502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 0.4348 -2.5790 2.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2099 -119.4927 -131.5869 0.1585 0.2608 11.4185

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