GENERAL INFO

Title: 000027008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
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: -745.715504041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0957 1.4300 -2.6862 3.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5695 -91.7589 -96.1255 7.3550 -5.6114 -2.1627

JOB |

Energies

Energy Value Units
SCF Done: -745.715494471 Eh
Zero-point correction 0.246982 Eh
Thermal correction to Energy 0.264298 Eh
Thermal correction to Enthalpy 0.265242 Eh
Thermal correction to Gibbs Free Energy 0.199186 Eh
Sum of electronic and zero-point Energies -745.468513 Eh
Sum of electronic and thermal Energies -745.451196 Eh
Sum of electronic and thermal Enthalpies -745.450252 Eh
Sum of electronic and thermal Free Energies -745.516308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0781 1.8907 -2.4000 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0531 -91.0433 -96.6800 8.3923 -4.0067 -1.2668

Report data Creative Commons License
This HTML file Creative Commons License