GENERAL INFO

Title: 000046369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1037.73740634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -0.4608 1.0463 1.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0776 -128.9058 -142.8990 -7.6063 5.3949 -1.5026

JOB |

Energies

Energy Value Units
SCF Done: -1037.73741225 Eh
Zero-point correction 0.454362 Eh
Thermal correction to Energy 0.481246 Eh
Thermal correction to Enthalpy 0.482190 Eh
Thermal correction to Gibbs Free Energy 0.394261 Eh
Sum of electronic and zero-point Energies -1037.283051 Eh
Sum of electronic and thermal Energies -1037.256166 Eh
Sum of electronic and thermal Enthalpies -1037.255222 Eh
Sum of electronic and thermal Free Energies -1037.343151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0575 0.4310 1.0573 1.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4693 -129.2147 -143.0092 -7.3843 -4.8363 1.6092

Report data Creative Commons License
This HTML file Creative Commons License