GENERAL INFO

Title: 000103062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 2
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: -916.223746965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2042 -1.2554 0.0068 4.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0700 -110.6918 -127.4906 -6.5726 0.0010 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -916.223688886 Eh
Zero-point correction 0.292741 Eh
Thermal correction to Energy 0.310787 Eh
Thermal correction to Enthalpy 0.311732 Eh
Thermal correction to Gibbs Free Energy 0.247003 Eh
Sum of electronic and zero-point Energies -915.930948 Eh
Sum of electronic and thermal Energies -915.912901 Eh
Sum of electronic and thermal Enthalpies -915.911957 Eh
Sum of electronic and thermal Free Energies -915.976686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9386 1.9341 -0.0067 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7210 -108.2675 -127.4889 8.2047 -0.0015 -0.0064

Report data Creative Commons License
This HTML file Creative Commons License