GENERAL INFO

Title: 000145528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.926278801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8763 -1.7635 0.6834 11.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.0173 -73.0403 -96.2912 -9.9827 1.9761 0.2834

JOB |

Energies

Energy Value Units
SCF Done: -671.926295852 Eh
Zero-point correction 0.267319 Eh
Thermal correction to Energy 0.281864 Eh
Thermal correction to Enthalpy 0.282809 Eh
Thermal correction to Gibbs Free Energy 0.223347 Eh
Sum of electronic and zero-point Energies -671.658977 Eh
Sum of electronic and thermal Energies -671.644431 Eh
Sum of electronic and thermal Enthalpies -671.643487 Eh
Sum of electronic and thermal Free Energies -671.702949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1965 -1.7791 -0.7367 11.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
1.9547 -73.4611 -96.3434 8.9083 1.6395 0.2016

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