GENERAL INFO

Title: 000099434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1013.36934567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7858 0.4702 0.5551 3.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2156 -128.1429 -135.7960 -18.2832 -4.5448 2.6568

JOB |

Energies

Energy Value Units
SCF Done: -1013.36930193 Eh
Zero-point correction 0.392680 Eh
Thermal correction to Energy 0.417296 Eh
Thermal correction to Enthalpy 0.418240 Eh
Thermal correction to Gibbs Free Energy 0.335279 Eh
Sum of electronic and zero-point Energies -1012.976622 Eh
Sum of electronic and thermal Energies -1012.952006 Eh
Sum of electronic and thermal Enthalpies -1012.951062 Eh
Sum of electronic and thermal Free Energies -1013.034022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7970 -0.6508 -0.1592 3.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1040 -127.4314 -136.5647 18.8169 -2.9943 -0.4754

Report data Creative Commons License
This HTML file Creative Commons License