GENERAL INFO

Title: 000039522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26220
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: -632.554852686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8246 0.7076 0.3226 3.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9423 -85.7570 -85.6200 3.1019 0.8133 1.3076

JOB |

Energies

Energy Value Units
SCF Done: -632.554861228 Eh
Zero-point correction 0.238691 Eh
Thermal correction to Energy 0.253235 Eh
Thermal correction to Enthalpy 0.254179 Eh
Thermal correction to Gibbs Free Energy 0.194658 Eh
Sum of electronic and zero-point Energies -632.316171 Eh
Sum of electronic and thermal Energies -632.301626 Eh
Sum of electronic and thermal Enthalpies -632.300682 Eh
Sum of electronic and thermal Free Energies -632.360204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8402 0.6032 -0.3495 3.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9832 -86.0518 -85.4254 -2.9291 1.0770 -1.2626

Report data Creative Commons License
This HTML file Creative Commons License