GENERAL INFO

Title: 000251675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.155725384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1931 3.7743 1.0340 3.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5768 -108.8121 -119.0626 -5.9537 -3.2518 -0.2176

JOB |

Energies

Energy Value Units
SCF Done: -788.155729871 Eh
Zero-point correction 0.315781 Eh
Thermal correction to Energy 0.333831 Eh
Thermal correction to Enthalpy 0.334775 Eh
Thermal correction to Gibbs Free Energy 0.268306 Eh
Sum of electronic and zero-point Energies -787.839949 Eh
Sum of electronic and thermal Energies -787.821899 Eh
Sum of electronic and thermal Enthalpies -787.820955 Eh
Sum of electronic and thermal Free Energies -787.887423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 3.7634 1.0761 3.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5683 -109.0299 -119.1133 -6.4818 -3.4038 -0.2067

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