GENERAL INFO

Title: 000049108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 2
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: -973.814118161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4612 -2.6587 -0.8660 3.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6205 -115.7373 -133.2876 0.0623 2.3231 2.6223

JOB |

Energies

Energy Value Units
SCF Done: -973.814096115 Eh
Zero-point correction 0.350379 Eh
Thermal correction to Energy 0.372199 Eh
Thermal correction to Enthalpy 0.373143 Eh
Thermal correction to Gibbs Free Energy 0.297585 Eh
Sum of electronic and zero-point Energies -973.463717 Eh
Sum of electronic and thermal Energies -973.441898 Eh
Sum of electronic and thermal Enthalpies -973.440953 Eh
Sum of electronic and thermal Free Energies -973.516511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9131 2.6758 -1.4006 3.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0995 -117.8580 -130.8633 -0.1547 -4.1822 -5.4604

Report data Creative Commons License
This HTML file Creative Commons License