GENERAL INFO

Title: 000235573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O3
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: -877.122201196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 0.7221 0.0285 0.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9002 -101.4590 -98.0111 0.6500 -18.0184 0.4488

JOB |

Energies

Energy Value Units
SCF Done: -877.122187706 Eh
Zero-point correction 0.278475 Eh
Thermal correction to Energy 0.296562 Eh
Thermal correction to Enthalpy 0.297506 Eh
Thermal correction to Gibbs Free Energy 0.228964 Eh
Sum of electronic and zero-point Energies -876.843712 Eh
Sum of electronic and thermal Energies -876.825626 Eh
Sum of electronic and thermal Enthalpies -876.824682 Eh
Sum of electronic and thermal Free Energies -876.893224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 -0.7227 -0.0360 0.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6573 -101.4647 -112.2779 -0.0965 20.1350 0.1828

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