GENERAL INFO

Title: 000102823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.426700696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9461 -1.1904 0.0297 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0446 -83.1608 -87.9057 3.5535 -3.1634 -2.2989

JOB |

Energies

Energy Value Units
SCF Done: -669.426641204 Eh
Zero-point correction 0.224388 Eh
Thermal correction to Energy 0.237871 Eh
Thermal correction to Enthalpy 0.238815 Eh
Thermal correction to Gibbs Free Energy 0.182237 Eh
Sum of electronic and zero-point Energies -669.202254 Eh
Sum of electronic and thermal Energies -669.188770 Eh
Sum of electronic and thermal Enthalpies -669.187826 Eh
Sum of electronic and thermal Free Energies -669.244404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8930 1.2902 0.2514 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4553 -83.0635 -88.3337 -3.6274 2.2634 -2.0859

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