GENERAL INFO

Title: 000033362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 3
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: -784.943773037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8127 -3.5275 0.6753 6.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9477 -92.5355 -105.1866 2.6888 -0.9295 -2.8053

JOB |

Energies

Energy Value Units
SCF Done: -784.943761287 Eh
Zero-point correction 0.275253 Eh
Thermal correction to Energy 0.293524 Eh
Thermal correction to Enthalpy 0.294468 Eh
Thermal correction to Gibbs Free Energy 0.226169 Eh
Sum of electronic and zero-point Energies -784.668508 Eh
Sum of electronic and thermal Energies -784.650237 Eh
Sum of electronic and thermal Enthalpies -784.649293 Eh
Sum of electronic and thermal Free Energies -784.717593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8339 -3.5570 -0.0196 6.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5943 -92.7303 -105.7964 3.5421 0.0439 0.0709

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