GENERAL INFO

Title: 000071806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1069.84519575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9877 -2.5970 0.3660 3.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3749 -110.4590 -151.7407 3.2757 3.9812 7.5817

JOB |

Energies

Energy Value Units
SCF Done: -1069.84517259 Eh
Zero-point correction 0.352419 Eh
Thermal correction to Energy 0.374751 Eh
Thermal correction to Enthalpy 0.375695 Eh
Thermal correction to Gibbs Free Energy 0.296782 Eh
Sum of electronic and zero-point Energies -1069.492753 Eh
Sum of electronic and thermal Energies -1069.470422 Eh
Sum of electronic and thermal Enthalpies -1069.469477 Eh
Sum of electronic and thermal Free Energies -1069.548390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1113 2.4579 0.5725 3.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2880 -109.0396 -151.9695 2.5030 -4.8563 -6.0715

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