GENERAL INFO

Title: 000281021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176163
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: -827.349696895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7857 -0.2327 -2.5578 3.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2205 -113.8513 -118.6161 -7.1708 -2.1786 -6.5086

JOB |

Energies

Energy Value Units
SCF Done: -827.349599376 Eh
Zero-point correction 0.345630 Eh
Thermal correction to Energy 0.363270 Eh
Thermal correction to Enthalpy 0.364214 Eh
Thermal correction to Gibbs Free Energy 0.297610 Eh
Sum of electronic and zero-point Energies -827.003969 Eh
Sum of electronic and thermal Energies -826.986330 Eh
Sum of electronic and thermal Enthalpies -826.985386 Eh
Sum of electronic and thermal Free Energies -827.051990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9111 0.8854 2.2575 3.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4635 -117.2556 -115.4424 7.5594 0.9030 -6.2472

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