GENERAL INFO

Title: 000224125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131210
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: -788.127585499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6013 1.2845 -0.6002 3.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2240 -111.3363 -114.9886 -2.2637 1.1515 -2.2752

JOB |

Energies

Energy Value Units
SCF Done: -788.127592767 Eh
Zero-point correction 0.316159 Eh
Thermal correction to Energy 0.333669 Eh
Thermal correction to Enthalpy 0.334614 Eh
Thermal correction to Gibbs Free Energy 0.270954 Eh
Sum of electronic and zero-point Energies -787.811434 Eh
Sum of electronic and thermal Energies -787.793923 Eh
Sum of electronic and thermal Enthalpies -787.792979 Eh
Sum of electronic and thermal Free Energies -787.856638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6170 -1.2302 -0.6203 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7806 -111.1291 -114.9400 -2.5795 -1.0488 2.3740

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