GENERAL INFO

Title: 000091583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3
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: -975.242152828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9042 -4.2453 1.3434 4.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9139 -121.2540 -138.5152 -17.1862 7.2060 -6.6281

JOB |

Energies

Energy Value Units
SCF Done: -975.242140660 Eh
Zero-point correction 0.303108 Eh
Thermal correction to Energy 0.324211 Eh
Thermal correction to Enthalpy 0.325155 Eh
Thermal correction to Gibbs Free Energy 0.249425 Eh
Sum of electronic and zero-point Energies -974.939032 Eh
Sum of electronic and thermal Energies -974.917929 Eh
Sum of electronic and thermal Enthalpies -974.916985 Eh
Sum of electronic and thermal Free Energies -974.992716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8105 4.3301 -1.1941 4.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4770 -119.8530 -138.9131 17.1060 -6.2730 -6.2518

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