GENERAL INFO

Title: 000232609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.839927392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0632 -1.6946 -0.1837 2.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5749 -136.7348 -127.4115 0.9766 6.0751 0.2881

JOB |

Energies

Energy Value Units
SCF Done: -995.839824748 Eh
Zero-point correction 0.370591 Eh
Thermal correction to Energy 0.391451 Eh
Thermal correction to Enthalpy 0.392395 Eh
Thermal correction to Gibbs Free Energy 0.319937 Eh
Sum of electronic and zero-point Energies -995.469234 Eh
Sum of electronic and thermal Energies -995.448374 Eh
Sum of electronic and thermal Enthalpies -995.447430 Eh
Sum of electronic and thermal Free Energies -995.519887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9532 1.7561 0.5137 2.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3203 -136.3818 -127.6564 0.8005 -6.2053 -2.0987

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