GENERAL INFO

Title: 000161117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 1
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: -1015.24048418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3003 -1.0971 2.4410 2.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9042 -133.5532 -146.7417 7.1727 13.0378 3.1337

JOB |

Energies

Energy Value Units
SCF Done: -1015.24043744 Eh
Zero-point correction 0.411465 Eh
Thermal correction to Energy 0.434037 Eh
Thermal correction to Enthalpy 0.434981 Eh
Thermal correction to Gibbs Free Energy 0.358716 Eh
Sum of electronic and zero-point Energies -1014.828972 Eh
Sum of electronic and thermal Energies -1014.806401 Eh
Sum of electronic and thermal Enthalpies -1014.805457 Eh
Sum of electronic and thermal Free Energies -1014.881721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 -0.7465 -2.5616 2.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1263 -133.1268 -147.6512 -8.9090 10.9125 -1.0485

Report data Creative Commons License
This HTML file Creative Commons License