GENERAL INFO

Title: 000216582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O3
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: -1031.74066929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3266 -1.9409 0.8861 4.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4258 -142.8005 -134.5957 -2.0454 1.8134 5.9157

JOB |

Energies

Energy Value Units
SCF Done: -1031.74066585 Eh
Zero-point correction 0.347329 Eh
Thermal correction to Energy 0.368751 Eh
Thermal correction to Enthalpy 0.369695 Eh
Thermal correction to Gibbs Free Energy 0.295399 Eh
Sum of electronic and zero-point Energies -1031.393337 Eh
Sum of electronic and thermal Energies -1031.371915 Eh
Sum of electronic and thermal Enthalpies -1031.370971 Eh
Sum of electronic and thermal Free Energies -1031.445266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4283 1.8095 -0.6248 4.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3052 -144.1115 -134.0661 -0.4583 0.1401 5.7049

Report data Creative Commons License
This HTML file Creative Commons License