GENERAL INFO

Title: 000223602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.276484805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0929 -3.1042 -1.6547 4.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3906 -109.0543 -111.0640 3.6755 2.2624 1.5929

JOB |

Energies

Energy Value Units
SCF Done: -751.276399946 Eh
Zero-point correction 0.332425 Eh
Thermal correction to Energy 0.349966 Eh
Thermal correction to Enthalpy 0.350910 Eh
Thermal correction to Gibbs Free Energy 0.285892 Eh
Sum of electronic and zero-point Energies -750.943975 Eh
Sum of electronic and thermal Energies -750.926434 Eh
Sum of electronic and thermal Enthalpies -750.925490 Eh
Sum of electronic and thermal Free Energies -750.990508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0886 3.4911 0.4530 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2158 -108.1813 -111.9450 4.9105 0.9976 0.2420

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