GENERAL INFO

Title: 000209337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122965
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: -941.726754230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3410 -1.2960 -1.1589 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0089 -132.4409 -122.0288 -3.0098 -0.4939 3.1809

JOB |

Energies

Energy Value Units
SCF Done: -941.726730758 Eh
Zero-point correction 0.377439 Eh
Thermal correction to Energy 0.397668 Eh
Thermal correction to Enthalpy 0.398612 Eh
Thermal correction to Gibbs Free Energy 0.323510 Eh
Sum of electronic and zero-point Energies -941.349292 Eh
Sum of electronic and thermal Energies -941.329063 Eh
Sum of electronic and thermal Enthalpies -941.328119 Eh
Sum of electronic and thermal Free Energies -941.403221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3383 1.7404 0.0024 2.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5061 -124.3952 -129.9260 2.2940 -1.4085 5.4270

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