GENERAL INFO

Title: 000296682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO
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: -824.900434021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4711 2.0264 2.9097 4.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4129 -117.6839 -116.0614 8.3139 7.3566 1.2315

JOB |

Energies

Energy Value Units
SCF Done: -824.900408696 Eh
Zero-point correction 0.297074 Eh
Thermal correction to Energy 0.314878 Eh
Thermal correction to Enthalpy 0.315822 Eh
Thermal correction to Gibbs Free Energy 0.247812 Eh
Sum of electronic and zero-point Energies -824.603335 Eh
Sum of electronic and thermal Energies -824.585531 Eh
Sum of electronic and thermal Enthalpies -824.584586 Eh
Sum of electronic and thermal Free Energies -824.652597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -2.4416 2.4417 4.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3962 -114.8876 -116.6046 11.5203 -4.1117 -1.7684

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