GENERAL INFO

Title: 000283092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180477
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: -788.148271074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2490 -1.0144 3.5543 3.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6260 -108.9207 -111.2437 -10.6282 6.3754 2.2334

JOB |

Energies

Energy Value Units
SCF Done: -788.148333863 Eh
Zero-point correction 0.315889 Eh
Thermal correction to Energy 0.333793 Eh
Thermal correction to Enthalpy 0.334738 Eh
Thermal correction to Gibbs Free Energy 0.264828 Eh
Sum of electronic and zero-point Energies -787.832445 Eh
Sum of electronic and thermal Energies -787.814540 Eh
Sum of electronic and thermal Enthalpies -787.813596 Eh
Sum of electronic and thermal Free Energies -787.883506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3985 -0.0647 -3.6829 3.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3091 -108.5519 -112.7548 8.4526 8.6750 -1.9452

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