GENERAL INFO

Title: 000099354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -1131.33866319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6649 0.7397 0.6920 1.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8929 -134.7922 -136.0212 8.6969 7.1617 16.8759

JOB |

Energies

Energy Value Units
SCF Done: -1131.33867604 Eh
Zero-point correction 0.409263 Eh
Thermal correction to Energy 0.435875 Eh
Thermal correction to Enthalpy 0.436819 Eh
Thermal correction to Gibbs Free Energy 0.349791 Eh
Sum of electronic and zero-point Energies -1130.929413 Eh
Sum of electronic and thermal Energies -1130.902801 Eh
Sum of electronic and thermal Enthalpies -1130.901857 Eh
Sum of electronic and thermal Free Energies -1130.988885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8293 -0.8178 -0.3338 1.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9082 -127.0762 -148.8528 -15.6761 -4.4153 9.8111

Report data Creative Commons License
This HTML file Creative Commons License