GENERAL INFO

Title: 000228117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO2
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: -826.453768652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 -1.6990 -0.2767 2.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2962 -106.3700 -124.7553 12.2986 1.5254 1.6791

JOB |

Energies

Energy Value Units
SCF Done: -826.453736969 Eh
Zero-point correction 0.335430 Eh
Thermal correction to Energy 0.354910 Eh
Thermal correction to Enthalpy 0.355854 Eh
Thermal correction to Gibbs Free Energy 0.285144 Eh
Sum of electronic and zero-point Energies -826.118307 Eh
Sum of electronic and thermal Energies -826.098827 Eh
Sum of electronic and thermal Enthalpies -826.097883 Eh
Sum of electronic and thermal Free Energies -826.168593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1888 -1.7174 -0.3512 2.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4540 -105.7650 -124.5849 12.7398 1.9477 2.5316

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