GENERAL INFO

Title: 000216073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2
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: -940.570628637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 3.6132 0.6259 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8575 -110.3422 -134.5470 -12.7958 0.2959 1.6754

JOB |

Energies

Energy Value Units
SCF Done: -940.570584126 Eh
Zero-point correction 0.355768 Eh
Thermal correction to Energy 0.375063 Eh
Thermal correction to Enthalpy 0.376007 Eh
Thermal correction to Gibbs Free Energy 0.309008 Eh
Sum of electronic and zero-point Energies -940.214816 Eh
Sum of electronic and thermal Energies -940.195521 Eh
Sum of electronic and thermal Enthalpies -940.194577 Eh
Sum of electronic and thermal Free Energies -940.261576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9693 -3.5116 -0.4206 3.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9267 -117.4528 -134.6931 12.1704 -1.4383 0.0592

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