GENERAL INFO

Title: 000278609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4
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: -1067.67898320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0328 1.0769 -0.3540 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5152 -134.3681 -136.5522 -18.5747 -3.0906 3.1407

JOB |

Energies

Energy Value Units
SCF Done: -1067.67897308 Eh
Zero-point correction 0.325042 Eh
Thermal correction to Energy 0.344865 Eh
Thermal correction to Enthalpy 0.345809 Eh
Thermal correction to Gibbs Free Energy 0.273829 Eh
Sum of electronic and zero-point Energies -1067.353931 Eh
Sum of electronic and thermal Energies -1067.334108 Eh
Sum of electronic and thermal Enthalpies -1067.333164 Eh
Sum of electronic and thermal Free Energies -1067.405144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0030 1.1315 0.4301 3.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4809 -134.9315 -136.9993 17.6613 -1.7191 -2.8997

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