GENERAL INFO

Title: 000002532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1189.02074305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0959 -2.1636 -0.1769 5.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6318 -146.2790 -165.7108 -10.9983 -1.1438 -8.3210

JOB |

Energies

Energy Value Units
SCF Done: -1189.02069169 Eh
Zero-point correction 0.470041 Eh
Thermal correction to Energy 0.498226 Eh
Thermal correction to Enthalpy 0.499170 Eh
Thermal correction to Gibbs Free Energy 0.407163 Eh
Sum of electronic and zero-point Energies -1188.550651 Eh
Sum of electronic and thermal Energies -1188.522466 Eh
Sum of electronic and thermal Enthalpies -1188.521522 Eh
Sum of electronic and thermal Free Energies -1188.613529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0469 -5.3692 0.8718 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4846 -167.4152 -166.4890 5.4840 6.1035 3.8347

Report data Creative Commons License
This HTML file Creative Commons License