GENERAL INFO

Title: 000056506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 3
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: -978.779821267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9424 -2.1912 -2.3131 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7420 -117.1173 -130.9640 -3.7368 -8.2059 3.6059

JOB |

Energies

Energy Value Units
SCF Done: -978.779777042 Eh
Zero-point correction 0.370920 Eh
Thermal correction to Energy 0.392905 Eh
Thermal correction to Enthalpy 0.393850 Eh
Thermal correction to Gibbs Free Energy 0.317004 Eh
Sum of electronic and zero-point Energies -978.408857 Eh
Sum of electronic and thermal Energies -978.386872 Eh
Sum of electronic and thermal Enthalpies -978.385927 Eh
Sum of electronic and thermal Free Energies -978.462773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1787 -2.0870 -2.0844 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7833 -115.0381 -132.4598 -4.0470 -7.1692 2.1773

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