GENERAL INFO

Title: 000046680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 2
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: -995.826909540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1390 -2.7268 -2.8779 5.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1493 -127.4924 -142.3839 -14.7100 -4.6571 -0.3485

JOB |

Energies

Energy Value Units
SCF Done: -995.826892914 Eh
Zero-point correction 0.371822 Eh
Thermal correction to Energy 0.391852 Eh
Thermal correction to Enthalpy 0.392796 Eh
Thermal correction to Gibbs Free Energy 0.322821 Eh
Sum of electronic and zero-point Energies -995.455071 Eh
Sum of electronic and thermal Energies -995.435041 Eh
Sum of electronic and thermal Enthalpies -995.434097 Eh
Sum of electronic and thermal Free Energies -995.504072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3082 2.8739 2.5221 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5461 -125.2230 -141.9733 15.4918 1.9390 -3.3157

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