GENERAL INFO

Title: 000094468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -840.061246770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4292 -1.8763 3.0367 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4027 -111.5779 -108.0636 -4.9933 -16.3673 -0.7095

JOB |

Energies

Energy Value Units
SCF Done: -840.061218518 Eh
Zero-point correction 0.279867 Eh
Thermal correction to Energy 0.296001 Eh
Thermal correction to Enthalpy 0.296946 Eh
Thermal correction to Gibbs Free Energy 0.233256 Eh
Sum of electronic and zero-point Energies -839.781351 Eh
Sum of electronic and thermal Energies -839.765217 Eh
Sum of electronic and thermal Enthalpies -839.764273 Eh
Sum of electronic and thermal Free Energies -839.827963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5076 3.3181 1.2258 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6756 -109.5359 -109.2143 8.2200 14.7325 1.9278

Report data Creative Commons License
This HTML file Creative Commons License