GENERAL INFO

Title: 000264251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.783261311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7191 0.9540 -2.4180 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6650 -119.7047 -130.5724 3.3487 16.0760 -2.1099

JOB |

Energies

Energy Value Units
SCF Done: -941.783265644 Eh
Zero-point correction 0.375270 Eh
Thermal correction to Energy 0.396802 Eh
Thermal correction to Enthalpy 0.397746 Eh
Thermal correction to Gibbs Free Energy 0.321663 Eh
Sum of electronic and zero-point Energies -941.407995 Eh
Sum of electronic and thermal Energies -941.386464 Eh
Sum of electronic and thermal Enthalpies -941.385520 Eh
Sum of electronic and thermal Free Energies -941.461603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7178 1.0086 -2.3966 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7387 -119.8484 -130.6297 3.2198 16.0962 -1.6352

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