GENERAL INFO

Title: 000232783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO
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: -865.411222250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5966 -3.0935 0.8881 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8683 -117.3902 -128.3402 -10.7329 2.6083 -6.2818

JOB |

Energies

Energy Value Units
SCF Done: -865.411220622 Eh
Zero-point correction 0.345140 Eh
Thermal correction to Energy 0.366103 Eh
Thermal correction to Enthalpy 0.367047 Eh
Thermal correction to Gibbs Free Energy 0.293592 Eh
Sum of electronic and zero-point Energies -865.066081 Eh
Sum of electronic and thermal Energies -865.045118 Eh
Sum of electronic and thermal Enthalpies -865.044174 Eh
Sum of electronic and thermal Free Energies -865.117629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6768 -3.1647 -0.4909 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2084 -115.7083 -129.7218 10.6468 1.3189 4.7663

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