GENERAL INFO

Title: 000031497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20163
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: -784.862815386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5162 1.3059 0.6158 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8539 -85.4846 -106.7622 -9.5229 -4.5717 10.8054

JOB |

Energies

Energy Value Units
SCF Done: -784.862815455 Eh
Zero-point correction 0.276647 Eh
Thermal correction to Energy 0.293586 Eh
Thermal correction to Enthalpy 0.294530 Eh
Thermal correction to Gibbs Free Energy 0.230281 Eh
Sum of electronic and zero-point Energies -784.586169 Eh
Sum of electronic and thermal Energies -784.569229 Eh
Sum of electronic and thermal Enthalpies -784.568285 Eh
Sum of electronic and thermal Free Energies -784.632535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5093 1.3192 0.5930 1.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9835 -85.0588 -107.1581 -9.5091 -4.2229 10.4283

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