GENERAL INFO

Title: 000265360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O
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: -823.741219986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7983 -1.4994 2.2809 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8456 -113.2253 -108.9815 6.4036 -12.1037 1.9927

JOB |

Energies

Energy Value Units
SCF Done: -823.741227610 Eh
Zero-point correction 0.358347 Eh
Thermal correction to Energy 0.378520 Eh
Thermal correction to Enthalpy 0.379464 Eh
Thermal correction to Gibbs Free Energy 0.304770 Eh
Sum of electronic and zero-point Energies -823.382880 Eh
Sum of electronic and thermal Energies -823.362708 Eh
Sum of electronic and thermal Enthalpies -823.361763 Eh
Sum of electronic and thermal Free Energies -823.436458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8021 -1.4399 -2.3160 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5475 -112.8742 -109.1978 -6.2186 -12.7853 -1.8451

Report data Creative Commons License
This HTML file Creative Commons License