GENERAL INFO

Title: 000220415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133455
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: -707.679089476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9439 2.3894 -2.8744 5.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4241 -85.6993 -92.6201 3.6215 5.9497 1.3718

JOB |

Energies

Energy Value Units
SCF Done: -707.679130442 Eh
Zero-point correction 0.244241 Eh
Thermal correction to Energy 0.259402 Eh
Thermal correction to Enthalpy 0.260347 Eh
Thermal correction to Gibbs Free Energy 0.201425 Eh
Sum of electronic and zero-point Energies -707.434889 Eh
Sum of electronic and thermal Energies -707.419728 Eh
Sum of electronic and thermal Enthalpies -707.418784 Eh
Sum of electronic and thermal Free Energies -707.477706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6393 2.8440 2.8627 5.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5428 -85.6146 -92.9673 -2.6915 5.7327 -2.3507

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