GENERAL INFO

Title: 000238063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
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: -784.963547644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3611 1.8633 0.0061 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2476 -103.1239 -103.3536 -10.7885 6.0705 5.5717

JOB |

Energies

Energy Value Units
SCF Done: -784.963546204 Eh
Zero-point correction 0.275596 Eh
Thermal correction to Energy 0.293982 Eh
Thermal correction to Enthalpy 0.294926 Eh
Thermal correction to Gibbs Free Energy 0.227201 Eh
Sum of electronic and zero-point Energies -784.687951 Eh
Sum of electronic and thermal Energies -784.669564 Eh
Sum of electronic and thermal Enthalpies -784.668620 Eh
Sum of electronic and thermal Free Energies -784.736345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4362 1.6940 0.3075 3.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5510 -103.2642 -101.8338 -12.9817 7.0374 4.9521

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