GENERAL INFO

Title: 000186466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -824.227785138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 3.6633 -1.7565 4.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0829 -110.4364 -112.8666 -5.0956 -5.0398 -0.9993

JOB |

Energies

Energy Value Units
SCF Done: -824.227812136 Eh
Zero-point correction 0.300684 Eh
Thermal correction to Energy 0.320652 Eh
Thermal correction to Enthalpy 0.321596 Eh
Thermal correction to Gibbs Free Energy 0.250674 Eh
Sum of electronic and zero-point Energies -823.927128 Eh
Sum of electronic and thermal Energies -823.907160 Eh
Sum of electronic and thermal Enthalpies -823.906216 Eh
Sum of electronic and thermal Free Energies -823.977138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7697 -3.7864 -1.5601 4.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5299 -110.4010 -113.0281 -4.9184 4.6529 1.2042

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