GENERAL INFO

Title: 000082416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1147.34445594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5122 -3.6933 -2.5850 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9395 -167.1672 -145.2828 19.1952 -16.8996 2.8641

JOB |

Energies

Energy Value Units
SCF Done: -1147.34445165 Eh
Zero-point correction 0.402288 Eh
Thermal correction to Energy 0.424860 Eh
Thermal correction to Enthalpy 0.425805 Eh
Thermal correction to Gibbs Free Energy 0.348365 Eh
Sum of electronic and zero-point Energies -1146.942164 Eh
Sum of electronic and thermal Energies -1146.919591 Eh
Sum of electronic and thermal Enthalpies -1146.918647 Eh
Sum of electronic and thermal Free Energies -1146.996086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 -3.6993 -2.7396 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1303 -164.7475 -146.3440 22.5083 -15.4938 1.8221

Report data Creative Commons License
This HTML file Creative Commons License