GENERAL INFO

Title: 000162656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101256
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: -878.361048137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9846 -0.2920 -3.2305 3.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5604 -103.8416 -107.5993 -6.5024 3.8556 -1.4580

JOB |

Energies

Energy Value Units
SCF Done: -878.361100939 Eh
Zero-point correction 0.302335 Eh
Thermal correction to Energy 0.320514 Eh
Thermal correction to Enthalpy 0.321458 Eh
Thermal correction to Gibbs Free Energy 0.254045 Eh
Sum of electronic and zero-point Energies -878.058766 Eh
Sum of electronic and thermal Energies -878.040587 Eh
Sum of electronic and thermal Enthalpies -878.039643 Eh
Sum of electronic and thermal Free Energies -878.107056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 1.4438 2.8820 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6681 -103.5963 -107.8768 7.6792 0.1088 -0.8294

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