GENERAL INFO

Title: 000045481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -791.730352848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8139 2.9598 -0.7320 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8403 -121.6968 -115.5156 -3.4880 2.0663 -1.2160

JOB |

Energies

Energy Value Units
SCF Done: -791.730351297 Eh
Zero-point correction 0.382842 Eh
Thermal correction to Energy 0.402784 Eh
Thermal correction to Enthalpy 0.403728 Eh
Thermal correction to Gibbs Free Energy 0.331122 Eh
Sum of electronic and zero-point Energies -791.347509 Eh
Sum of electronic and thermal Energies -791.327568 Eh
Sum of electronic and thermal Enthalpies -791.326623 Eh
Sum of electronic and thermal Free Energies -791.399229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7598 -2.9969 0.7129 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6861 -121.7087 -115.5228 2.3095 -1.9046 -1.2040

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