GENERAL INFO

Title: 000201478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 1
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: -751.153886446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7005 -0.7265 -0.4030 1.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5387 -101.1954 -107.3872 -6.9185 -6.4945 4.3559

JOB |

Energies

Energy Value Units
SCF Done: -751.153838447 Eh
Zero-point correction 0.330899 Eh
Thermal correction to Energy 0.347950 Eh
Thermal correction to Enthalpy 0.348894 Eh
Thermal correction to Gibbs Free Energy 0.282786 Eh
Sum of electronic and zero-point Energies -750.822940 Eh
Sum of electronic and thermal Energies -750.805889 Eh
Sum of electronic and thermal Enthalpies -750.804945 Eh
Sum of electronic and thermal Free Energies -750.871053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6730 -0.7712 0.3665 1.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9216 -102.5644 -105.5799 5.7087 -8.0854 -4.6004

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