GENERAL INFO

Title: 000048762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -994.947935424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 -1.9689 0.1468 1.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1764 -127.3825 -139.2916 -3.9897 -3.9118 7.4980

JOB |

Energies

Energy Value Units
SCF Done: -994.947871022 Eh
Zero-point correction 0.361005 Eh
Thermal correction to Energy 0.383318 Eh
Thermal correction to Enthalpy 0.384262 Eh
Thermal correction to Gibbs Free Energy 0.307758 Eh
Sum of electronic and zero-point Energies -994.586866 Eh
Sum of electronic and thermal Energies -994.564553 Eh
Sum of electronic and thermal Enthalpies -994.563609 Eh
Sum of electronic and thermal Free Energies -994.640113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 1.9698 0.2475 1.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2575 -128.9284 -139.8628 -3.4507 5.5998 -5.6329

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