GENERAL INFO

Title: 000142436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -630.137864075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8353 0.2590 1.7331 1.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8207 -72.1655 -85.0111 3.8303 1.0503 4.8257

JOB |

Energies

Energy Value Units
SCF Done: -630.137842923 Eh
Zero-point correction 0.195027 Eh
Thermal correction to Energy 0.206829 Eh
Thermal correction to Enthalpy 0.207773 Eh
Thermal correction to Gibbs Free Energy 0.157269 Eh
Sum of electronic and zero-point Energies -629.942816 Eh
Sum of electronic and thermal Energies -629.931014 Eh
Sum of electronic and thermal Enthalpies -629.930070 Eh
Sum of electronic and thermal Free Energies -629.980574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8762 0.1484 1.7262 1.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5536 -73.2196 -85.2545 3.4339 1.7232 4.3064

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