GENERAL INFO

Title: 000063248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43864
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: -841.055632856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 -1.8220 -0.1007 1.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8360 -113.5875 -121.1934 6.7419 4.0184 0.2999

JOB |

Energies

Energy Value Units
SCF Done: -841.055630551 Eh
Zero-point correction 0.288941 Eh
Thermal correction to Energy 0.305648 Eh
Thermal correction to Enthalpy 0.306593 Eh
Thermal correction to Gibbs Free Energy 0.242680 Eh
Sum of electronic and zero-point Energies -840.766690 Eh
Sum of electronic and thermal Energies -840.749982 Eh
Sum of electronic and thermal Enthalpies -840.749038 Eh
Sum of electronic and thermal Free Energies -840.812950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6977 1.8290 -0.0527 1.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9891 -113.5635 -121.2263 6.8202 -3.7820 -0.1181

Report data Creative Commons License
This HTML file Creative Commons License