GENERAL INFO

Title: 000045327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 2
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: -982.194654626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1162 2.6855 -0.9283 2.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8816 -119.6846 -149.4025 -0.6540 0.1343 -2.8170

JOB |

Energies

Energy Value Units
SCF Done: -982.194652159 Eh
Zero-point correction 0.424872 Eh
Thermal correction to Energy 0.448114 Eh
Thermal correction to Enthalpy 0.449058 Eh
Thermal correction to Gibbs Free Energy 0.370160 Eh
Sum of electronic and zero-point Energies -981.769780 Eh
Sum of electronic and thermal Energies -981.746539 Eh
Sum of electronic and thermal Enthalpies -981.745594 Eh
Sum of electronic and thermal Free Energies -981.824492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 2.5578 1.2439 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9119 -121.0888 -148.1223 0.0093 -0.0009 6.3875

Report data Creative Commons License
This HTML file Creative Commons License