GENERAL INFO

Title: 000032997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.833183169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4199 -2.0340 1.4684 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7844 -89.0328 -84.3614 1.8552 -0.5415 1.1583

JOB |

Energies

Energy Value Units
SCF Done: -597.833176697 Eh
Zero-point correction 0.285534 Eh
Thermal correction to Energy 0.300595 Eh
Thermal correction to Enthalpy 0.301539 Eh
Thermal correction to Gibbs Free Energy 0.243854 Eh
Sum of electronic and zero-point Energies -597.547642 Eh
Sum of electronic and thermal Energies -597.532582 Eh
Sum of electronic and thermal Enthalpies -597.531638 Eh
Sum of electronic and thermal Free Energies -597.589323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3720 -1.7063 -1.9007 3.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6653 -88.1540 -84.9444 -1.8709 -0.8257 -2.0098

Report data Creative Commons License
This HTML file Creative Commons License