GENERAL INFO

Title: 000151231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 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: -748.632568030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6814 -0.2770 0.4091 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4751 -105.4174 -104.8639 -0.5861 7.1536 1.3243

JOB |

Energies

Energy Value Units
SCF Done: -748.632591188 Eh
Zero-point correction 0.353658 Eh
Thermal correction to Energy 0.373437 Eh
Thermal correction to Enthalpy 0.374381 Eh
Thermal correction to Gibbs Free Energy 0.304613 Eh
Sum of electronic and zero-point Energies -748.278933 Eh
Sum of electronic and thermal Energies -748.259154 Eh
Sum of electronic and thermal Enthalpies -748.258210 Eh
Sum of electronic and thermal Free Energies -748.327978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6607 0.4183 -0.4684 3.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1773 -105.5541 -105.0459 1.2259 -7.3010 1.5777

Report data Creative Commons License
This HTML file Creative Commons License