GENERAL INFO

Title: 000114840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -899.148794788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 -2.8723 -1.0217 3.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8553 -102.4767 -124.3774 -2.6640 2.4009 6.5539

JOB |

Energies

Energy Value Units
SCF Done: -899.148802189 Eh
Zero-point correction 0.296134 Eh
Thermal correction to Energy 0.313987 Eh
Thermal correction to Enthalpy 0.314931 Eh
Thermal correction to Gibbs Free Energy 0.249916 Eh
Sum of electronic and zero-point Energies -898.852668 Eh
Sum of electronic and thermal Energies -898.834815 Eh
Sum of electronic and thermal Enthalpies -898.833871 Eh
Sum of electronic and thermal Free Energies -898.898886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1444 2.7878 1.1034 3.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9759 -102.8314 -124.1248 2.2974 -2.6019 6.6913

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