GENERAL INFO

Title: 000289909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO
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: -752.412960154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1984 0.5654 -0.8155 3.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2118 -106.8740 -108.6432 3.5370 2.4170 -4.3853

JOB |

Energies

Energy Value Units
SCF Done: -752.412963950 Eh
Zero-point correction 0.354754 Eh
Thermal correction to Energy 0.372026 Eh
Thermal correction to Enthalpy 0.372970 Eh
Thermal correction to Gibbs Free Energy 0.310442 Eh
Sum of electronic and zero-point Energies -752.058210 Eh
Sum of electronic and thermal Energies -752.040938 Eh
Sum of electronic and thermal Enthalpies -752.039994 Eh
Sum of electronic and thermal Free Energies -752.102522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1772 0.6339 -0.8468 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2742 -107.0208 -108.5855 3.6915 2.2601 -4.3966

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