GENERAL INFO

Title: 000001370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -783.791198186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 -3.9339 0.8293 4.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6587 -106.5162 -98.8309 3.2688 -4.1132 3.3518

JOB |

Energies

Energy Value Units
SCF Done: -783.791141018 Eh
Zero-point correction 0.258778 Eh
Thermal correction to Energy 0.273465 Eh
Thermal correction to Enthalpy 0.274409 Eh
Thermal correction to Gibbs Free Energy 0.215835 Eh
Sum of electronic and zero-point Energies -783.532363 Eh
Sum of electronic and thermal Energies -783.517676 Eh
Sum of electronic and thermal Enthalpies -783.516732 Eh
Sum of electronic and thermal Free Energies -783.575306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -3.7703 1.3869 4.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6094 -105.7833 -100.2127 1.8398 -4.3626 4.8564

Report data Creative Commons License
This HTML file Creative Commons License