GENERAL INFO

Title: 000288916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183743
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: -788.070189173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1386 1.7454 -0.1836 2.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7542 -108.5339 -108.8932 3.9818 -6.1926 1.8312

JOB |

Energies

Energy Value Units
SCF Done: -788.070147391 Eh
Zero-point correction 0.313073 Eh
Thermal correction to Energy 0.330463 Eh
Thermal correction to Enthalpy 0.331407 Eh
Thermal correction to Gibbs Free Energy 0.265684 Eh
Sum of electronic and zero-point Energies -787.757074 Eh
Sum of electronic and thermal Energies -787.739684 Eh
Sum of electronic and thermal Enthalpies -787.738740 Eh
Sum of electronic and thermal Free Energies -787.804464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0962 1.6836 -0.5850 2.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0726 -110.5409 -107.5857 -5.9433 -3.5557 -1.4771

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