GENERAL INFO

Title: 000207270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.711915052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7346 -3.8849 -0.1818 3.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3165 -86.7029 -90.5349 -17.6603 -0.6544 3.7866

JOB |

Energies

Energy Value Units
SCF Done: -707.711936500 Eh
Zero-point correction 0.242476 Eh
Thermal correction to Energy 0.258845 Eh
Thermal correction to Enthalpy 0.259789 Eh
Thermal correction to Gibbs Free Energy 0.197025 Eh
Sum of electronic and zero-point Energies -707.469460 Eh
Sum of electronic and thermal Energies -707.453091 Eh
Sum of electronic and thermal Enthalpies -707.452147 Eh
Sum of electronic and thermal Free Energies -707.514911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -3.8275 -0.3915 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0823 -83.5941 -91.2618 17.7617 3.5517 -1.6810

Report data Creative Commons License
This HTML file Creative Commons License