GENERAL INFO

Title: 000048583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 3
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: -954.493769602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8928 -0.9571 -0.4064 1.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9717 -126.4179 -129.1225 -5.2545 0.6941 1.2674

JOB |

Energies

Energy Value Units
SCF Done: -954.493747455 Eh
Zero-point correction 0.311327 Eh
Thermal correction to Energy 0.331543 Eh
Thermal correction to Enthalpy 0.332487 Eh
Thermal correction to Gibbs Free Energy 0.260781 Eh
Sum of electronic and zero-point Energies -954.182420 Eh
Sum of electronic and thermal Energies -954.162205 Eh
Sum of electronic and thermal Enthalpies -954.161261 Eh
Sum of electronic and thermal Free Energies -954.232966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9294 -0.9187 0.4128 1.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2487 -126.1417 -129.1263 5.6322 0.8332 -1.1520

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