GENERAL INFO

Title: 000003135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.037626750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3114 1.0619 -1.6700 4.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6149 -119.9374 -113.9818 -2.9538 5.3630 -7.5383

JOB |

Energies

Energy Value Units
SCF Done: -841.037646871 Eh
Zero-point correction 0.288519 Eh
Thermal correction to Energy 0.305833 Eh
Thermal correction to Enthalpy 0.306778 Eh
Thermal correction to Gibbs Free Energy 0.242848 Eh
Sum of electronic and zero-point Energies -840.749127 Eh
Sum of electronic and thermal Energies -840.731813 Eh
Sum of electronic and thermal Enthalpies -840.730869 Eh
Sum of electronic and thermal Free Energies -840.794799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3818 -1.8171 0.0001 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2560 -108.7499 -125.0694 -4.9395 -0.0016 0.0021

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