GENERAL INFO

Title: 000274162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4
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: -1146.19337440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 3.4386 0.0014 3.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1173 -142.6685 -140.8552 -0.0027 -13.0895 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1146.19337364 Eh
Zero-point correction 0.380321 Eh
Thermal correction to Energy 0.403390 Eh
Thermal correction to Enthalpy 0.404334 Eh
Thermal correction to Gibbs Free Energy 0.322438 Eh
Sum of electronic and zero-point Energies -1145.813053 Eh
Sum of electronic and thermal Energies -1145.789983 Eh
Sum of electronic and thermal Enthalpies -1145.789039 Eh
Sum of electronic and thermal Free Energies -1145.870936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0030 3.4385 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8618 -142.1115 -142.7142 12.9425 0.0034 0.0034

Report data Creative Commons License
This HTML file Creative Commons License