GENERAL INFO

Title: 000221835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.037555574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1495 2.3375 -0.3343 6.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1814 -112.2844 -105.3398 -11.9297 -0.6305 -3.5408

JOB |

Energies

Energy Value Units
SCF Done: -839.037677659 Eh
Zero-point correction 0.274531 Eh
Thermal correction to Energy 0.290676 Eh
Thermal correction to Enthalpy 0.291620 Eh
Thermal correction to Gibbs Free Energy 0.228993 Eh
Sum of electronic and zero-point Energies -838.763146 Eh
Sum of electronic and thermal Energies -838.747002 Eh
Sum of electronic and thermal Enthalpies -838.746058 Eh
Sum of electronic and thermal Free Energies -838.808684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1618 -2.3272 -0.0844 6.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3207 -111.6724 -106.2368 -11.4090 1.8401 4.3513

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