GENERAL INFO

Title: 000075785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.583839711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 -2.4987 0.3192 2.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1108 -81.2404 -86.7609 -0.5279 0.5408 -0.2774

JOB |

Energies

Energy Value Units
SCF Done: -632.583820607 Eh
Zero-point correction 0.239258 Eh
Thermal correction to Energy 0.254041 Eh
Thermal correction to Enthalpy 0.254985 Eh
Thermal correction to Gibbs Free Energy 0.196338 Eh
Sum of electronic and zero-point Energies -632.344563 Eh
Sum of electronic and thermal Energies -632.329780 Eh
Sum of electronic and thermal Enthalpies -632.328836 Eh
Sum of electronic and thermal Free Energies -632.387482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3807 -2.4805 0.4461 2.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2134 -81.4585 -86.8122 -0.3708 -0.4875 -0.2913

Report data Creative Commons License
This HTML file Creative Commons License