GENERAL INFO

Title: 000225565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134522
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: -788.074593191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2538 -0.3562 -0.0812 0.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3198 -100.0330 -117.9892 -1.3145 5.2591 -1.6055

JOB |

Energies

Energy Value Units
SCF Done: -788.074607790 Eh
Zero-point correction 0.314769 Eh
Thermal correction to Energy 0.332752 Eh
Thermal correction to Enthalpy 0.333696 Eh
Thermal correction to Gibbs Free Energy 0.263791 Eh
Sum of electronic and zero-point Energies -787.759839 Eh
Sum of electronic and thermal Energies -787.741856 Eh
Sum of electronic and thermal Enthalpies -787.740912 Eh
Sum of electronic and thermal Free Energies -787.810817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2571 -0.3573 -0.0646 0.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2826 -100.1968 -117.8066 -1.1582 5.3275 -2.3785

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