GENERAL INFO

Title: 000230244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.495404503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7238 -1.5378 1.6285 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3043 -97.7483 -88.8209 -7.3255 4.8885 -2.3551

JOB |

Energies

Energy Value Units
SCF Done: -707.495386103 Eh
Zero-point correction 0.230415 Eh
Thermal correction to Energy 0.243889 Eh
Thermal correction to Enthalpy 0.244833 Eh
Thermal correction to Gibbs Free Energy 0.188731 Eh
Sum of electronic and zero-point Energies -707.264971 Eh
Sum of electronic and thermal Energies -707.251497 Eh
Sum of electronic and thermal Enthalpies -707.250553 Eh
Sum of electronic and thermal Free Energies -707.306655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6171 -2.1033 -0.9743 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5299 -86.6690 -98.8362 -7.9342 -4.6707 -0.5274

Report data Creative Commons License
This HTML file Creative Commons License