GENERAL INFO

Title: 000026543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 2
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: -941.756873210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7387 1.5641 0.4007 2.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5483 -126.6480 -134.8638 -15.0086 3.0884 -4.8132

JOB |

Energies

Energy Value Units
SCF Done: -941.756828945 Eh
Zero-point correction 0.374925 Eh
Thermal correction to Energy 0.396760 Eh
Thermal correction to Enthalpy 0.397704 Eh
Thermal correction to Gibbs Free Energy 0.319844 Eh
Sum of electronic and zero-point Energies -941.381904 Eh
Sum of electronic and thermal Energies -941.360069 Eh
Sum of electronic and thermal Enthalpies -941.359125 Eh
Sum of electronic and thermal Free Energies -941.436985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3124 1.8299 0.7458 2.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2663 -131.0158 -135.1954 -12.2279 4.1205 -4.0986

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