GENERAL INFO

Title: 000261856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2
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: -900.182127721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0196 -1.1236 -1.1896 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5491 -129.5332 -118.2274 -4.2867 -5.2309 1.1791

JOB |

Energies

Energy Value Units
SCF Done: -900.182086015 Eh
Zero-point correction 0.302422 Eh
Thermal correction to Energy 0.320622 Eh
Thermal correction to Enthalpy 0.321566 Eh
Thermal correction to Gibbs Free Energy 0.256086 Eh
Sum of electronic and zero-point Energies -899.879664 Eh
Sum of electronic and thermal Energies -899.861464 Eh
Sum of electronic and thermal Enthalpies -899.860520 Eh
Sum of electronic and thermal Free Energies -899.926000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0549 -0.2877 -1.5654 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9908 -126.6719 -121.3646 -1.3451 -6.4212 -4.8092

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