GENERAL INFO

Title: 000096863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -976.424920718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4597 -1.8085 3.2404 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2294 -129.9018 -124.1220 1.4067 -0.4172 1.1878

JOB |

Energies

Energy Value Units
SCF Done: -976.424882929 Eh
Zero-point correction 0.331174 Eh
Thermal correction to Energy 0.349137 Eh
Thermal correction to Enthalpy 0.350081 Eh
Thermal correction to Gibbs Free Energy 0.283521 Eh
Sum of electronic and zero-point Energies -976.093709 Eh
Sum of electronic and thermal Energies -976.075746 Eh
Sum of electronic and thermal Enthalpies -976.074802 Eh
Sum of electronic and thermal Free Energies -976.141362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3848 1.9318 3.1785 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1605 -129.7661 -123.7345 0.1257 0.6605 -0.4300

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