GENERAL INFO

Title: 000038899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.389257286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9582 1.1030 -0.3886 1.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5348 -74.3697 -81.7270 3.4847 -0.4807 1.3120

JOB |

Energies

Energy Value Units
SCF Done: -557.389245459 Eh
Zero-point correction 0.238065 Eh
Thermal correction to Energy 0.250269 Eh
Thermal correction to Enthalpy 0.251213 Eh
Thermal correction to Gibbs Free Energy 0.200392 Eh
Sum of electronic and zero-point Energies -557.151180 Eh
Sum of electronic and thermal Energies -557.138977 Eh
Sum of electronic and thermal Enthalpies -557.138033 Eh
Sum of electronic and thermal Free Energies -557.188854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9314 1.1604 -0.2675 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2596 -74.4721 -81.5220 2.8228 -1.7099 1.6571

Report data Creative Commons License
This HTML file Creative Commons License