GENERAL INFO

Title: 000036737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23624
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: -784.947327908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5395 0.7043 0.4082 0.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8889 -100.7719 -98.1858 1.8429 5.6522 1.3828

JOB |

Energies

Energy Value Units
SCF Done: -784.947326711 Eh
Zero-point correction 0.281624 Eh
Thermal correction to Energy 0.296328 Eh
Thermal correction to Enthalpy 0.297272 Eh
Thermal correction to Gibbs Free Energy 0.238539 Eh
Sum of electronic and zero-point Energies -784.665703 Eh
Sum of electronic and thermal Energies -784.650999 Eh
Sum of electronic and thermal Enthalpies -784.650054 Eh
Sum of electronic and thermal Free Energies -784.708788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5314 -0.5307 -0.6239 0.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2423 -101.3412 -97.4492 0.1764 -5.6643 0.2696

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