GENERAL INFO

Title: 000041807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 2
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: -865.651470688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9777 -1.3171 0.5835 1.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9940 -118.3835 -121.1832 1.8419 -1.7680 0.5211

JOB |

Energies

Energy Value Units
SCF Done: -865.651348229 Eh
Zero-point correction 0.364151 Eh
Thermal correction to Energy 0.383646 Eh
Thermal correction to Enthalpy 0.384590 Eh
Thermal correction to Gibbs Free Energy 0.315317 Eh
Sum of electronic and zero-point Energies -865.287198 Eh
Sum of electronic and thermal Energies -865.267702 Eh
Sum of electronic and thermal Enthalpies -865.266758 Eh
Sum of electronic and thermal Free Energies -865.336031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9277 1.2905 -0.7106 1.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8799 -118.1931 -121.1071 -0.5703 2.5847 0.1966

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