GENERAL INFO

Title: 000121283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -863.476153479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3602 -1.2114 -1.9291 2.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6457 -103.7152 -118.0388 -9.0824 -4.9536 -1.1931

JOB |

Energies

Energy Value Units
SCF Done: -863.476121157 Eh
Zero-point correction 0.333116 Eh
Thermal correction to Energy 0.351682 Eh
Thermal correction to Enthalpy 0.352627 Eh
Thermal correction to Gibbs Free Energy 0.286051 Eh
Sum of electronic and zero-point Energies -863.143006 Eh
Sum of electronic and thermal Energies -863.124439 Eh
Sum of electronic and thermal Enthalpies -863.123495 Eh
Sum of electronic and thermal Free Energies -863.190070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3858 1.0709 1.9932 2.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1257 -104.0454 -117.8273 8.7671 5.4421 0.1025

Report data Creative Commons License
This HTML file Creative Commons License