GENERAL INFO

Title: 000095721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60738
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: -975.293728377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 2.0196 0.0439 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3147 -130.0491 -125.4374 -19.3806 -0.3618 -0.0197

JOB |

Energies

Energy Value Units
SCF Done: -975.293728603 Eh
Zero-point correction 0.307554 Eh
Thermal correction to Energy 0.327347 Eh
Thermal correction to Enthalpy 0.328291 Eh
Thermal correction to Gibbs Free Energy 0.254795 Eh
Sum of electronic and zero-point Energies -974.986175 Eh
Sum of electronic and thermal Energies -974.966381 Eh
Sum of electronic and thermal Enthalpies -974.965437 Eh
Sum of electronic and thermal Free Energies -975.038934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0883 2.0202 0.0097 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3938 -129.9155 -125.4381 -19.0629 -0.0357 0.0574

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