GENERAL INFO

Title: 000083560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55330
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: -745.761177449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8228 -0.0081 2.5018 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5640 -103.4934 -84.7430 -19.4957 -6.0413 -6.0467

JOB |

Energies

Energy Value Units
SCF Done: -745.761136196 Eh
Zero-point correction 0.248516 Eh
Thermal correction to Energy 0.264970 Eh
Thermal correction to Enthalpy 0.265914 Eh
Thermal correction to Gibbs Free Energy 0.201426 Eh
Sum of electronic and zero-point Energies -745.512620 Eh
Sum of electronic and thermal Energies -745.496166 Eh
Sum of electronic and thermal Enthalpies -745.495222 Eh
Sum of electronic and thermal Free Energies -745.559711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5547 -0.1963 2.6697 3.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6628 -107.7000 -85.8244 -17.0281 5.9232 8.3890

Report data Creative Commons License
This HTML file Creative Commons License