GENERAL INFO

Title: 000197262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -821.847239567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9775 -3.9842 -1.8707 4.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8215 -105.1071 -102.6754 -4.5607 -5.4507 2.9082

JOB |

Energies

Energy Value Units
SCF Done: -821.847228242 Eh
Zero-point correction 0.260747 Eh
Thermal correction to Energy 0.277781 Eh
Thermal correction to Enthalpy 0.278726 Eh
Thermal correction to Gibbs Free Energy 0.215408 Eh
Sum of electronic and zero-point Energies -821.586481 Eh
Sum of electronic and thermal Energies -821.569447 Eh
Sum of electronic and thermal Enthalpies -821.568503 Eh
Sum of electronic and thermal Free Energies -821.631820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9002 4.3877 0.5151 4.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7667 -101.6866 -106.1211 -6.5496 2.8290 -1.9106

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