GENERAL INFO

Title: 000042917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -993.647553215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0916 0.1486 -2.2322 2.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3563 -118.3298 -130.3643 4.0947 -0.2832 1.9530

JOB |

Energies

Energy Value Units
SCF Done: -993.647580591 Eh
Zero-point correction 0.338895 Eh
Thermal correction to Energy 0.361230 Eh
Thermal correction to Enthalpy 0.362174 Eh
Thermal correction to Gibbs Free Energy 0.284312 Eh
Sum of electronic and zero-point Energies -993.308686 Eh
Sum of electronic and thermal Energies -993.286351 Eh
Sum of electronic and thermal Enthalpies -993.285407 Eh
Sum of electronic and thermal Free Energies -993.363269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1291 0.6562 -2.1193 2.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8834 -119.4920 -128.9147 3.6127 0.3697 4.5573

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