GENERAL INFO

Title: 000247991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150881
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: -941.743690738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 -0.1576 0.7267 0.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2462 -127.9613 -123.0649 1.0082 -3.2099 -0.9701

JOB |

Energies

Energy Value Units
SCF Done: -941.743637928 Eh
Zero-point correction 0.373577 Eh
Thermal correction to Energy 0.395311 Eh
Thermal correction to Enthalpy 0.396255 Eh
Thermal correction to Gibbs Free Energy 0.322368 Eh
Sum of electronic and zero-point Energies -941.370061 Eh
Sum of electronic and thermal Energies -941.348327 Eh
Sum of electronic and thermal Enthalpies -941.347383 Eh
Sum of electronic and thermal Free Energies -941.421270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2542 0.1937 -0.7117 0.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3372 -127.8917 -122.9541 -1.0062 3.0144 -1.1938

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