GENERAL INFO

Title: 000188919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 5
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: -1065.55458894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0391 1.7054 -3.7817 5.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5869 -136.3941 -122.5592 -1.3627 4.2600 2.3370

JOB |

Energies

Energy Value Units
SCF Done: -1065.55459989 Eh
Zero-point correction 0.292841 Eh
Thermal correction to Energy 0.313712 Eh
Thermal correction to Enthalpy 0.314656 Eh
Thermal correction to Gibbs Free Energy 0.237915 Eh
Sum of electronic and zero-point Energies -1065.261759 Eh
Sum of electronic and thermal Energies -1065.240888 Eh
Sum of electronic and thermal Enthalpies -1065.239944 Eh
Sum of electronic and thermal Free Energies -1065.316685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2737 1.2821 -3.7521 5.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6394 -136.2134 -122.5378 1.6835 4.4215 2.6232

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