GENERAL INFO

Title: 000293246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190705
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: -784.923631362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3222 2.5339 -1.6127 3.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9528 -94.0331 -107.5428 -10.9616 -8.3595 -2.5399

JOB |

Energies

Energy Value Units
SCF Done: -784.923670306 Eh
Zero-point correction 0.273737 Eh
Thermal correction to Energy 0.292204 Eh
Thermal correction to Enthalpy 0.293149 Eh
Thermal correction to Gibbs Free Energy 0.227347 Eh
Sum of electronic and zero-point Energies -784.649933 Eh
Sum of electronic and thermal Energies -784.631466 Eh
Sum of electronic and thermal Enthalpies -784.630522 Eh
Sum of electronic and thermal Free Energies -784.696323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0624 2.3420 2.1624 3.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5043 -96.8505 -105.9013 13.6513 -5.3387 4.1092

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