GENERAL INFO

Title: 000284874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179587
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: -975.283876068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8412 -1.4242 4.0217 4.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8556 -117.1644 -130.3195 -2.5629 0.3155 -4.7947

JOB |

Energies

Energy Value Units
SCF Done: -975.283880909 Eh
Zero-point correction 0.306567 Eh
Thermal correction to Energy 0.326811 Eh
Thermal correction to Enthalpy 0.327756 Eh
Thermal correction to Gibbs Free Energy 0.254704 Eh
Sum of electronic and zero-point Energies -974.977314 Eh
Sum of electronic and thermal Energies -974.957070 Eh
Sum of electronic and thermal Enthalpies -974.956125 Eh
Sum of electronic and thermal Free Energies -975.029177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6083 -2.5055 3.5679 4.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0515 -114.8355 -132.0325 -3.6155 0.2051 -1.2818

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