GENERAL INFO

Title: 000290056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182893
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: -788.097645012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0278 0.0841 0.8905 1.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6777 -101.9806 -108.0608 -2.9680 0.1686 3.7087

JOB |

Energies

Energy Value Units
SCF Done: -788.097599265 Eh
Zero-point correction 0.312811 Eh
Thermal correction to Energy 0.331163 Eh
Thermal correction to Enthalpy 0.332107 Eh
Thermal correction to Gibbs Free Energy 0.262897 Eh
Sum of electronic and zero-point Energies -787.784788 Eh
Sum of electronic and thermal Energies -787.766436 Eh
Sum of electronic and thermal Enthalpies -787.765492 Eh
Sum of electronic and thermal Free Energies -787.834702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1237 -0.4155 -0.6484 1.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6880 -100.9293 -110.0651 3.5239 -1.6484 2.0066

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