GENERAL INFO

Title: 000070066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -1057.49805437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4661 -0.8648 -0.6304 1.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9971 -129.5041 -124.5103 2.0195 -6.0095 3.5180

JOB |

Energies

Energy Value Units
SCF Done: -1057.49798091 Eh
Zero-point correction 0.444568 Eh
Thermal correction to Energy 0.468168 Eh
Thermal correction to Enthalpy 0.469112 Eh
Thermal correction to Gibbs Free Energy 0.387176 Eh
Sum of electronic and zero-point Energies -1057.053413 Eh
Sum of electronic and thermal Energies -1057.029813 Eh
Sum of electronic and thermal Enthalpies -1057.028869 Eh
Sum of electronic and thermal Free Energies -1057.110805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 -1.0135 -0.5064 1.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8749 -127.7820 -129.6415 -0.2104 -4.7396 3.8115

Report data Creative Commons License
This HTML file Creative Commons License