GENERAL INFO

Title: 000157873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1048.93689811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1006 -0.0111 0.1468 3.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2758 -112.7634 -145.5568 0.1113 20.2528 -0.3569

JOB |

Energies

Energy Value Units
SCF Done: -1048.93686237 Eh
Zero-point correction 0.351937 Eh
Thermal correction to Energy 0.374632 Eh
Thermal correction to Enthalpy 0.375576 Eh
Thermal correction to Gibbs Free Energy 0.299397 Eh
Sum of electronic and zero-point Energies -1048.584926 Eh
Sum of electronic and thermal Energies -1048.562231 Eh
Sum of electronic and thermal Enthalpies -1048.561287 Eh
Sum of electronic and thermal Free Energies -1048.637465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1034 0.0178 0.0149 3.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8789 -112.7656 -147.5440 0.3642 -17.7105 0.4508

Report data Creative Commons License
This HTML file Creative Commons License