GENERAL INFO

Title: 000289280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183511
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: -788.135465857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3155 5.8309 0.7998 6.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5763 -118.5580 -112.8901 -12.2368 -2.3236 -6.1610

JOB |

Energies

Energy Value Units
SCF Done: -788.135468025 Eh
Zero-point correction 0.320242 Eh
Thermal correction to Energy 0.335705 Eh
Thermal correction to Enthalpy 0.336650 Eh
Thermal correction to Gibbs Free Energy 0.277629 Eh
Sum of electronic and zero-point Energies -787.815226 Eh
Sum of electronic and thermal Energies -787.799763 Eh
Sum of electronic and thermal Enthalpies -787.798818 Eh
Sum of electronic and thermal Free Energies -787.857839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2872 -5.8438 -0.7868 6.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9891 -119.0521 -112.8479 11.6462 2.1393 -6.1553

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