GENERAL INFO

Title: 000063199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43917
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: -841.060761464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8737 1.6756 -0.0045 1.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2564 -123.7040 -110.9109 5.3453 -0.0561 -0.1459

JOB |

Energies

Energy Value Units
SCF Done: -841.060763498 Eh
Zero-point correction 0.286187 Eh
Thermal correction to Energy 0.303883 Eh
Thermal correction to Enthalpy 0.304827 Eh
Thermal correction to Gibbs Free Energy 0.240631 Eh
Sum of electronic and zero-point Energies -840.774576 Eh
Sum of electronic and thermal Energies -840.756881 Eh
Sum of electronic and thermal Enthalpies -840.755937 Eh
Sum of electronic and thermal Free Energies -840.820133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8889 1.6677 -0.0131 1.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2519 -123.8971 -110.9128 -4.9951 0.0892 0.1842

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