GENERAL INFO

Title: 000287063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.278322941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6321 4.5449 0.5699 4.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9649 -136.1572 -116.3692 -14.6471 0.6925 6.4075

JOB |

Energies

Energy Value Units
SCF Done: -917.278338860 Eh
Zero-point correction 0.310329 Eh
Thermal correction to Energy 0.331075 Eh
Thermal correction to Enthalpy 0.332019 Eh
Thermal correction to Gibbs Free Energy 0.257445 Eh
Sum of electronic and zero-point Energies -916.968010 Eh
Sum of electronic and thermal Energies -916.947264 Eh
Sum of electronic and thermal Enthalpies -916.946320 Eh
Sum of electronic and thermal Free Energies -917.020894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9265 -4.0156 -2.0974 4.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0277 -136.8560 -114.2089 15.9002 5.3470 -0.8965

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