GENERAL INFO

Title: 000209282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1127.47053855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 -0.9084 0.0604 2.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5218 -144.9515 -156.7480 -14.5108 -0.1862 -5.3905

JOB |

Energies

Energy Value Units
SCF Done: -1127.47051535 Eh
Zero-point correction 0.414359 Eh
Thermal correction to Energy 0.438279 Eh
Thermal correction to Enthalpy 0.439223 Eh
Thermal correction to Gibbs Free Energy 0.357681 Eh
Sum of electronic and zero-point Energies -1127.056156 Eh
Sum of electronic and thermal Energies -1127.032237 Eh
Sum of electronic and thermal Enthalpies -1127.031292 Eh
Sum of electronic and thermal Free Energies -1127.112835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0569 0.4027 -0.4771 2.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0107 -158.3140 -147.0046 8.2107 -9.5843 -3.2602

Report data Creative Commons License
This HTML file Creative Commons License