GENERAL INFO

Title: 000064890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 3
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: -1031.77709296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7453 0.2356 0.6714 2.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7421 -115.7872 -144.0464 -0.9405 -0.5525 11.5718

JOB |

Energies

Energy Value Units
SCF Done: -1031.77700189 Eh
Zero-point correction 0.345177 Eh
Thermal correction to Energy 0.366756 Eh
Thermal correction to Enthalpy 0.367700 Eh
Thermal correction to Gibbs Free Energy 0.292187 Eh
Sum of electronic and zero-point Energies -1031.431825 Eh
Sum of electronic and thermal Energies -1031.410246 Eh
Sum of electronic and thermal Enthalpies -1031.409302 Eh
Sum of electronic and thermal Free Energies -1031.484815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6976 -2.2728 -0.0253 2.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2436 -114.5115 -142.8367 -0.9548 12.7955 -1.4428

Report data Creative Commons License
This HTML file Creative Commons License