GENERAL INFO

Title: 000226132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.926059857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3172 -1.4928 -3.0366 3.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7677 -94.3776 -89.5666 1.1980 2.4748 2.0953

JOB |

Energies

Energy Value Units
SCF Done: -635.926002074 Eh
Zero-point correction 0.291557 Eh
Thermal correction to Energy 0.307570 Eh
Thermal correction to Enthalpy 0.308515 Eh
Thermal correction to Gibbs Free Energy 0.246743 Eh
Sum of electronic and zero-point Energies -635.634445 Eh
Sum of electronic and thermal Energies -635.618432 Eh
Sum of electronic and thermal Enthalpies -635.617488 Eh
Sum of electronic and thermal Free Energies -635.679259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3517 -0.9451 -3.2452 3.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8506 -95.0151 -88.9328 0.0555 2.1969 1.0090

Report data Creative Commons License
This HTML file Creative Commons License