GENERAL INFO

Title: 000059141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37906
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: -840.036279750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6632 1.6255 -1.2144 2.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7428 -96.3870 -117.3266 13.6892 -1.1749 0.8972

JOB |

Energies

Energy Value Units
SCF Done: -840.036248003 Eh
Zero-point correction 0.281996 Eh
Thermal correction to Energy 0.298830 Eh
Thermal correction to Enthalpy 0.299774 Eh
Thermal correction to Gibbs Free Energy 0.236221 Eh
Sum of electronic and zero-point Energies -839.754252 Eh
Sum of electronic and thermal Energies -839.737418 Eh
Sum of electronic and thermal Enthalpies -839.736474 Eh
Sum of electronic and thermal Free Energies -839.800027 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9093 -1.5377 1.1681 2.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0202 -100.0054 -117.6288 -12.1649 -0.0463 1.8679

Report data Creative Commons License
This HTML file Creative Commons License