GENERAL INFO

Title: 000060008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.79585896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1102 -0.6728 -0.1137 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9343 -136.7195 -145.7763 -9.9729 -0.6699 1.7610

JOB |

Energies

Energy Value Units
SCF Done: -1075.79584424 Eh
Zero-point correction 0.463827 Eh
Thermal correction to Energy 0.488684 Eh
Thermal correction to Enthalpy 0.489629 Eh
Thermal correction to Gibbs Free Energy 0.406514 Eh
Sum of electronic and zero-point Energies -1075.332017 Eh
Sum of electronic and thermal Energies -1075.307160 Eh
Sum of electronic and thermal Enthalpies -1075.306216 Eh
Sum of electronic and thermal Free Energies -1075.389330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1314 -0.6088 0.0748 2.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5898 -137.0550 -146.0552 10.3233 0.4342 -0.9333

Report data Creative Commons License
This HTML file Creative Commons License