GENERAL INFO

Title: 000255404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156559
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: -707.694929719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4593 -0.4010 -0.0446 0.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3417 -89.7385 -90.6195 6.4161 0.5684 1.7643

JOB |

Energies

Energy Value Units
SCF Done: -707.694966685 Eh
Zero-point correction 0.243334 Eh
Thermal correction to Energy 0.259402 Eh
Thermal correction to Enthalpy 0.260346 Eh
Thermal correction to Gibbs Free Energy 0.197438 Eh
Sum of electronic and zero-point Energies -707.451633 Eh
Sum of electronic and thermal Energies -707.435564 Eh
Sum of electronic and thermal Enthalpies -707.434620 Eh
Sum of electronic and thermal Free Energies -707.497529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4742 -0.3343 0.1921 0.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9349 -88.2584 -92.2875 5.4877 -0.4052 0.1801

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