GENERAL INFO

Title: 000298711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.360587498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2082 0.2896 -2.5859 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1659 -123.2829 -113.1572 1.1574 -3.7143 1.8903

JOB |

Energies

Energy Value Units
SCF Done: -827.360581397 Eh
Zero-point correction 0.340885 Eh
Thermal correction to Energy 0.361034 Eh
Thermal correction to Enthalpy 0.361978 Eh
Thermal correction to Gibbs Free Energy 0.288238 Eh
Sum of electronic and zero-point Energies -827.019696 Eh
Sum of electronic and thermal Energies -826.999547 Eh
Sum of electronic and thermal Enthalpies -826.998603 Eh
Sum of electronic and thermal Free Energies -827.072343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1853 -2.5495 0.6100 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0360 -112.3820 -123.8779 3.4955 -0.6706 0.9380

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