GENERAL INFO

Title: 000099827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 4
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: -1146.00402186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1590 1.4492 -1.1438 3.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0688 -131.6647 -143.8692 -4.9881 14.7984 -11.4167

JOB |

Energies

Energy Value Units
SCF Done: -1146.00399269 Eh
Zero-point correction 0.374254 Eh
Thermal correction to Energy 0.399474 Eh
Thermal correction to Enthalpy 0.400418 Eh
Thermal correction to Gibbs Free Energy 0.316067 Eh
Sum of electronic and zero-point Energies -1145.629739 Eh
Sum of electronic and thermal Energies -1145.604519 Eh
Sum of electronic and thermal Enthalpies -1145.603575 Eh
Sum of electronic and thermal Free Energies -1145.687926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3293 0.7272 -1.3325 3.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2948 -125.2198 -149.1512 -7.7224 9.1269 -11.8500

Report data Creative Commons License
This HTML file Creative Commons License