GENERAL INFO

Title: 000049361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -955.710400545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 -1.0980 -0.9151 1.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9624 -128.5942 -128.9701 5.5771 5.0242 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -955.710371361 Eh
Zero-point correction 0.335354 Eh
Thermal correction to Energy 0.355904 Eh
Thermal correction to Enthalpy 0.356849 Eh
Thermal correction to Gibbs Free Energy 0.281543 Eh
Sum of electronic and zero-point Energies -955.375017 Eh
Sum of electronic and thermal Energies -955.354467 Eh
Sum of electronic and thermal Enthalpies -955.353523 Eh
Sum of electronic and thermal Free Energies -955.428828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 1.2829 0.6272 1.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9732 -128.7422 -128.9792 -6.4498 -3.4747 -0.1438

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