GENERAL INFO

Title: 000114047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94256
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: -865.559480745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9115 1.7603 -0.1296 3.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0739 -116.4205 -119.7908 -6.0884 4.3728 -2.0056

JOB |

Energies

Energy Value Units
SCF Done: -865.559476671 Eh
Zero-point correction 0.367723 Eh
Thermal correction to Energy 0.385105 Eh
Thermal correction to Enthalpy 0.386049 Eh
Thermal correction to Gibbs Free Energy 0.325178 Eh
Sum of electronic and zero-point Energies -865.191754 Eh
Sum of electronic and thermal Energies -865.174372 Eh
Sum of electronic and thermal Enthalpies -865.173427 Eh
Sum of electronic and thermal Free Energies -865.234298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8468 -1.8628 0.1351 3.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2414 -115.9546 -119.7773 6.5028 -4.3928 -2.2244

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