GENERAL INFO

Title: 000001786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1032.88643319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 0.9778 -3.6519 3.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1387 -136.9066 -140.5001 4.1055 -28.3171 0.9117

JOB |

Energies

Energy Value Units
SCF Done: -1032.88641937 Eh
Zero-point correction 0.366703 Eh
Thermal correction to Energy 0.389569 Eh
Thermal correction to Enthalpy 0.390513 Eh
Thermal correction to Gibbs Free Energy 0.308722 Eh
Sum of electronic and zero-point Energies -1032.519717 Eh
Sum of electronic and thermal Energies -1032.496851 Eh
Sum of electronic and thermal Enthalpies -1032.495907 Eh
Sum of electronic and thermal Free Energies -1032.577698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1651 -2.5091 -2.8254 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6703 -137.6501 -139.1860 16.6579 23.5009 -1.5943

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