GENERAL INFO

Title: 000015945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 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: -1052.60355151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2939 -0.4720 2.1181 4.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4537 -142.3194 -139.7661 1.1644 -2.0824 8.1739

JOB |

Energies

Energy Value Units
SCF Done: -1052.60361720 Eh
Zero-point correction 0.422458 Eh
Thermal correction to Energy 0.447675 Eh
Thermal correction to Enthalpy 0.448620 Eh
Thermal correction to Gibbs Free Energy 0.366467 Eh
Sum of electronic and zero-point Energies -1052.181159 Eh
Sum of electronic and thermal Energies -1052.155942 Eh
Sum of electronic and thermal Enthalpies -1052.154998 Eh
Sum of electronic and thermal Free Energies -1052.237150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3530 0.1960 -2.0396 4.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1406 -143.4140 -138.3336 -3.1980 3.6160 7.3777

Report data Creative Commons License
This HTML file Creative Commons License