GENERAL INFO

Title: 000206221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O3
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: -1030.57122490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2865 -1.6745 1.6319 4.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4533 -127.8756 -135.9691 -25.5734 -6.4497 -3.3270

JOB |

Energies

Energy Value Units
SCF Done: -1030.57125745 Eh
Zero-point correction 0.327596 Eh
Thermal correction to Energy 0.346412 Eh
Thermal correction to Enthalpy 0.347356 Eh
Thermal correction to Gibbs Free Energy 0.280124 Eh
Sum of electronic and zero-point Energies -1030.243662 Eh
Sum of electronic and thermal Energies -1030.224845 Eh
Sum of electronic and thermal Enthalpies -1030.223901 Eh
Sum of electronic and thermal Free Energies -1030.291134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3437 -1.4934 -1.6569 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6818 -126.3510 -135.8530 25.7302 -5.7190 3.3329

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