GENERAL INFO

Title: 000215778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127204
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: -788.123992762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1870 0.8981 -0.8383 3.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2333 -110.3203 -111.9368 2.9012 -1.6820 3.8636

JOB |

Energies

Energy Value Units
SCF Done: -788.123932724 Eh
Zero-point correction 0.315741 Eh
Thermal correction to Energy 0.333390 Eh
Thermal correction to Enthalpy 0.334335 Eh
Thermal correction to Gibbs Free Energy 0.268480 Eh
Sum of electronic and zero-point Energies -787.808192 Eh
Sum of electronic and thermal Energies -787.790542 Eh
Sum of electronic and thermal Enthalpies -787.789598 Eh
Sum of electronic and thermal Free Energies -787.855453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1967 1.1080 0.4749 3.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7739 -112.8249 -109.4012 -3.4776 -0.7806 -3.5175

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