GENERAL INFO

Title: 000289269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183531
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: -839.049404036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4897 -0.9147 0.4306 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3211 -112.4857 -104.6560 2.6741 -2.8253 3.4803

JOB |

Energies

Energy Value Units
SCF Done: -839.049410852 Eh
Zero-point correction 0.269700 Eh
Thermal correction to Energy 0.288747 Eh
Thermal correction to Enthalpy 0.289691 Eh
Thermal correction to Gibbs Free Energy 0.218769 Eh
Sum of electronic and zero-point Energies -838.779711 Eh
Sum of electronic and thermal Energies -838.760664 Eh
Sum of electronic and thermal Enthalpies -838.759720 Eh
Sum of electronic and thermal Free Energies -838.830641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5282 0.8169 0.0876 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0389 -111.9741 -104.3285 3.0920 3.3534 -3.3381

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