GENERAL INFO

Title: 000113024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -862.440286933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1079 -1.1009 0.9979 9.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7258 -91.3151 -104.7450 -0.2976 10.8765 -7.5920

JOB |

Energies

Energy Value Units
SCF Done: -862.440246286 Eh
Zero-point correction 0.309838 Eh
Thermal correction to Energy 0.328234 Eh
Thermal correction to Enthalpy 0.329178 Eh
Thermal correction to Gibbs Free Energy 0.261746 Eh
Sum of electronic and zero-point Energies -862.130408 Eh
Sum of electronic and thermal Energies -862.112013 Eh
Sum of electronic and thermal Enthalpies -862.111068 Eh
Sum of electronic and thermal Free Energies -862.178500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3163 1.1098 -0.4467 8.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6929 -88.6427 -108.4836 3.4181 -6.5939 -3.7801

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