GENERAL INFO

Title: 000298045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -943.012703531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4813 -0.4207 -2.2313 2.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4699 -134.3361 -128.0793 -7.8093 -1.0990 3.8566

JOB |

Energies

Energy Value Units
SCF Done: -943.012684098 Eh
Zero-point correction 0.397101 Eh
Thermal correction to Energy 0.419753 Eh
Thermal correction to Enthalpy 0.420697 Eh
Thermal correction to Gibbs Free Energy 0.342611 Eh
Sum of electronic and zero-point Energies -942.615583 Eh
Sum of electronic and thermal Energies -942.592931 Eh
Sum of electronic and thermal Enthalpies -942.591987 Eh
Sum of electronic and thermal Free Energies -942.670073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 -0.5879 -2.1947 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1145 -133.3601 -128.6114 -8.1489 0.1724 4.2570

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