GENERAL INFO

Title: 000299334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188147
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: -941.758803674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0331 -1.4731 -1.1999 1.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6520 -122.4112 -130.7096 12.9636 11.1867 7.3101

JOB |

Energies

Energy Value Units
SCF Done: -941.758819225 Eh
Zero-point correction 0.376278 Eh
Thermal correction to Energy 0.397073 Eh
Thermal correction to Enthalpy 0.398017 Eh
Thermal correction to Gibbs Free Energy 0.325093 Eh
Sum of electronic and zero-point Energies -941.382541 Eh
Sum of electronic and thermal Energies -941.361746 Eh
Sum of electronic and thermal Enthalpies -941.360802 Eh
Sum of electronic and thermal Free Energies -941.433726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 -1.5302 -1.1227 1.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3951 -122.7556 -132.5078 13.2444 9.9452 5.7334

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