GENERAL INFO

Title: 000037896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -878.270650377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5622 -2.4616 -0.2396 2.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1031 -109.8456 -113.6900 -3.6661 -2.3113 1.7819

JOB |

Energies

Energy Value Units
SCF Done: -878.270635444 Eh
Zero-point correction 0.300222 Eh
Thermal correction to Energy 0.318591 Eh
Thermal correction to Enthalpy 0.319535 Eh
Thermal correction to Gibbs Free Energy 0.250627 Eh
Sum of electronic and zero-point Energies -877.970414 Eh
Sum of electronic and thermal Energies -877.952045 Eh
Sum of electronic and thermal Enthalpies -877.951101 Eh
Sum of electronic and thermal Free Energies -878.020008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5351 2.4703 -0.2104 2.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8460 -109.8211 -113.6859 -3.0863 2.3512 -1.7484

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