GENERAL INFO

Title: 000088951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1
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: -921.859210945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6868 -2.8034 1.0369 3.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0537 -124.8174 -126.5461 0.2724 0.0261 0.8194

JOB |

Energies

Energy Value Units
SCF Done: -921.859303084 Eh
Zero-point correction 0.388381 Eh
Thermal correction to Energy 0.408749 Eh
Thermal correction to Enthalpy 0.409694 Eh
Thermal correction to Gibbs Free Energy 0.338275 Eh
Sum of electronic and zero-point Energies -921.470922 Eh
Sum of electronic and thermal Energies -921.450554 Eh
Sum of electronic and thermal Enthalpies -921.449610 Eh
Sum of electronic and thermal Free Energies -921.521028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3296 -2.7970 -1.2137 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1779 -125.0432 -126.5808 0.3665 0.1074 -0.7247

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