GENERAL INFO

Title: 000090583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65231
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: -669.415372911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8623 -1.6631 -1.7286 3.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6168 -93.5098 -83.1583 13.2118 2.7633 -5.4077

JOB |

Energies

Energy Value Units
SCF Done: -669.415413177 Eh
Zero-point correction 0.225858 Eh
Thermal correction to Energy 0.238790 Eh
Thermal correction to Enthalpy 0.239734 Eh
Thermal correction to Gibbs Free Energy 0.185158 Eh
Sum of electronic and zero-point Energies -669.189556 Eh
Sum of electronic and thermal Energies -669.176623 Eh
Sum of electronic and thermal Enthalpies -669.175679 Eh
Sum of electronic and thermal Free Energies -669.230255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8084 -2.3699 0.6646 3.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2366 -95.1180 -82.2872 -12.3612 -6.3202 -4.0027

Report data Creative Commons License
This HTML file Creative Commons License