GENERAL INFO

Title: 000148738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87212
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: -878.377787390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4671 -1.2514 2.0864 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9981 -112.5826 -115.5626 20.8415 -9.3155 -7.9232

JOB |

Energies

Energy Value Units
SCF Done: -878.377759848 Eh
Zero-point correction 0.302371 Eh
Thermal correction to Energy 0.320738 Eh
Thermal correction to Enthalpy 0.321682 Eh
Thermal correction to Gibbs Free Energy 0.252894 Eh
Sum of electronic and zero-point Energies -878.075389 Eh
Sum of electronic and thermal Energies -878.057022 Eh
Sum of electronic and thermal Enthalpies -878.056078 Eh
Sum of electronic and thermal Free Energies -878.124866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4312 2.0771 -1.3583 4.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9417 -109.6549 -120.4116 -22.8788 1.6725 -5.8283

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