GENERAL INFO

Title: 000288932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183746
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: -940.538852778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5817 0.2006 2.0740 2.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8321 -121.4518 -126.1580 0.8485 -4.6602 -4.9352

JOB |

Energies

Energy Value Units
SCF Done: -940.538794736 Eh
Zero-point correction 0.350412 Eh
Thermal correction to Energy 0.371857 Eh
Thermal correction to Enthalpy 0.372801 Eh
Thermal correction to Gibbs Free Energy 0.297844 Eh
Sum of electronic and zero-point Energies -940.188383 Eh
Sum of electronic and thermal Energies -940.166938 Eh
Sum of electronic and thermal Enthalpies -940.165994 Eh
Sum of electronic and thermal Free Energies -940.240951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5371 -0.2172 2.1051 2.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6465 -119.8485 -127.4033 1.9928 -4.1771 -4.2708

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