GENERAL INFO

Title: 000023914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17929
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: -841.054025691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 -1.4167 0.8382 1.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4798 -121.1777 -114.1796 -5.0675 1.7016 4.5073

JOB |

Energies

Energy Value Units
SCF Done: -841.053965004 Eh
Zero-point correction 0.287186 Eh
Thermal correction to Energy 0.304459 Eh
Thermal correction to Enthalpy 0.305403 Eh
Thermal correction to Gibbs Free Energy 0.241630 Eh
Sum of electronic and zero-point Energies -840.766779 Eh
Sum of electronic and thermal Energies -840.749506 Eh
Sum of electronic and thermal Enthalpies -840.748562 Eh
Sum of electronic and thermal Free Energies -840.812335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1165 -1.2881 1.0384 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7331 -119.0706 -116.1507 -5.3173 2.0870 5.5393

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