GENERAL INFO

Title: 000202235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 2
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: -784.777175022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1646 1.2651 3.5237 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3382 -102.2596 -102.1197 7.6765 11.2703 -1.5862

JOB |

Energies

Energy Value Units
SCF Done: -784.777189519 Eh
Zero-point correction 0.261975 Eh
Thermal correction to Energy 0.277925 Eh
Thermal correction to Enthalpy 0.278869 Eh
Thermal correction to Gibbs Free Energy 0.215743 Eh
Sum of electronic and zero-point Energies -784.515215 Eh
Sum of electronic and thermal Energies -784.499265 Eh
Sum of electronic and thermal Enthalpies -784.498320 Eh
Sum of electronic and thermal Free Energies -784.561446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2125 1.3468 -3.4631 4.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6118 -102.9051 -101.5078 -7.9196 11.3268 1.9348

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