GENERAL INFO

Title: 000297781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO3
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: -975.303116733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5083 4.2923 -3.6769 5.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7273 -133.8127 -123.9540 -0.8207 -0.1754 12.0989

JOB |

Energies

Energy Value Units
SCF Done: -975.303105884 Eh
Zero-point correction 0.307496 Eh
Thermal correction to Energy 0.327132 Eh
Thermal correction to Enthalpy 0.328076 Eh
Thermal correction to Gibbs Free Energy 0.256118 Eh
Sum of electronic and zero-point Energies -974.995610 Eh
Sum of electronic and thermal Energies -974.975974 Eh
Sum of electronic and thermal Enthalpies -974.975030 Eh
Sum of electronic and thermal Free Energies -975.046988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4682 2.1526 -5.2376 5.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6502 -119.9753 -138.2105 -1.6858 -0.0794 10.3850

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