GENERAL INFO

Title: 000201665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -956.830930463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9674 -3.8690 -4.5668 6.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2766 -106.0166 -132.7127 -10.3173 2.3267 0.6750

JOB |

Energies

Energy Value Units
SCF Done: -956.830928697 Eh
Zero-point correction 0.352729 Eh
Thermal correction to Energy 0.376099 Eh
Thermal correction to Enthalpy 0.377043 Eh
Thermal correction to Gibbs Free Energy 0.296426 Eh
Sum of electronic and zero-point Energies -956.478200 Eh
Sum of electronic and thermal Energies -956.454830 Eh
Sum of electronic and thermal Enthalpies -956.453886 Eh
Sum of electronic and thermal Free Energies -956.534502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7508 -4.7552 3.6851 6.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0252 -104.1346 -132.4527 9.4550 5.1739 6.2823

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