GENERAL INFO

Title: 000273794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170340
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: -900.163560151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7274 -1.2573 0.8850 2.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0175 -117.1631 -114.7382 11.0689 -13.6977 -3.4914

JOB |

Energies

Energy Value Units
SCF Done: -900.163585443 Eh
Zero-point correction 0.303708 Eh
Thermal correction to Energy 0.322337 Eh
Thermal correction to Enthalpy 0.323281 Eh
Thermal correction to Gibbs Free Energy 0.254639 Eh
Sum of electronic and zero-point Energies -899.859877 Eh
Sum of electronic and thermal Energies -899.841248 Eh
Sum of electronic and thermal Enthalpies -899.840304 Eh
Sum of electronic and thermal Free Energies -899.908946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 -1.2698 0.7605 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5115 -116.9829 -117.4191 10.7576 -13.7786 -2.6331

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