GENERAL INFO

Title: 000050211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33018
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: -878.381685708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4201 0.8533 2.5628 4.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2251 -119.7020 -109.9476 -1.8496 -7.4597 -0.7819

JOB |

Energies

Energy Value Units
SCF Done: -878.381687413 Eh
Zero-point correction 0.300221 Eh
Thermal correction to Energy 0.319260 Eh
Thermal correction to Enthalpy 0.320204 Eh
Thermal correction to Gibbs Free Energy 0.250892 Eh
Sum of electronic and zero-point Energies -878.081467 Eh
Sum of electronic and thermal Energies -878.062428 Eh
Sum of electronic and thermal Enthalpies -878.061483 Eh
Sum of electronic and thermal Free Energies -878.130796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4789 1.3757 2.2362 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6659 -119.9979 -109.5201 -3.0885 -7.4375 0.5676

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