GENERAL INFO

Title: 000207695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123400
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: -878.297216103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1206 0.8707 3.2431 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4805 -96.8413 -119.0719 -9.8475 9.2671 2.3201

JOB |

Energies

Energy Value Units
SCF Done: -878.297219824 Eh
Zero-point correction 0.300447 Eh
Thermal correction to Energy 0.319195 Eh
Thermal correction to Enthalpy 0.320139 Eh
Thermal correction to Gibbs Free Energy 0.252586 Eh
Sum of electronic and zero-point Energies -877.996772 Eh
Sum of electronic and thermal Energies -877.978025 Eh
Sum of electronic and thermal Enthalpies -877.977081 Eh
Sum of electronic and thermal Free Energies -878.044634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2998 1.3336 -2.8903 4.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7336 -95.7864 -120.4645 7.1926 10.3104 2.5923

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