GENERAL INFO

Title: 000127964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -903.688650619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4771 -0.5487 -0.2576 3.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1885 -121.4544 -122.5149 -4.4885 -3.9025 -3.7656

JOB |

Energies

Energy Value Units
SCF Done: -903.688659158 Eh
Zero-point correction 0.369036 Eh
Thermal correction to Energy 0.390497 Eh
Thermal correction to Enthalpy 0.391441 Eh
Thermal correction to Gibbs Free Energy 0.314008 Eh
Sum of electronic and zero-point Energies -903.319623 Eh
Sum of electronic and thermal Energies -903.298162 Eh
Sum of electronic and thermal Enthalpies -903.297218 Eh
Sum of electronic and thermal Free Energies -903.374652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4549 0.6649 -0.2794 3.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3529 -121.2955 -122.8722 -4.2328 3.8982 3.7843

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