GENERAL INFO

Title: 000207645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -1047.77589662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8708 2.4608 -2.7284 4.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0070 -146.1168 -140.2625 -5.4447 2.4748 9.0042

JOB |

Energies

Energy Value Units
SCF Done: -1047.77586329 Eh
Zero-point correction 0.335443 Eh
Thermal correction to Energy 0.355234 Eh
Thermal correction to Enthalpy 0.356178 Eh
Thermal correction to Gibbs Free Energy 0.286451 Eh
Sum of electronic and zero-point Energies -1047.440421 Eh
Sum of electronic and thermal Energies -1047.420630 Eh
Sum of electronic and thermal Enthalpies -1047.419686 Eh
Sum of electronic and thermal Free Energies -1047.489412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1418 3.7372 2.5435 4.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7854 -141.9739 -139.3395 -11.3581 -2.4153 -8.2716

Report data Creative Commons License
This HTML file Creative Commons License