GENERAL INFO

Title: 000099575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -825.376491770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1284 1.7931 2.0526 4.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4882 -110.3925 -103.3172 5.9665 -8.5270 -4.8327

JOB |

Energies

Energy Value Units
SCF Done: -825.376468371 Eh
Zero-point correction 0.325492 Eh
Thermal correction to Energy 0.345704 Eh
Thermal correction to Enthalpy 0.346648 Eh
Thermal correction to Gibbs Free Energy 0.273684 Eh
Sum of electronic and zero-point Energies -825.050976 Eh
Sum of electronic and thermal Energies -825.030764 Eh
Sum of electronic and thermal Enthalpies -825.029820 Eh
Sum of electronic and thermal Free Energies -825.102785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7316 -2.0801 2.4937 4.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2651 -110.9291 -107.3254 6.3589 6.7350 4.8120

Report data Creative Commons License
This HTML file Creative Commons License