GENERAL INFO

Title: 000065591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -841.252100452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2116 -1.4107 -1.8912 2.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8860 -115.5353 -120.2322 -1.7717 0.7562 -12.0855

JOB |

Energies

Energy Value Units
SCF Done: -841.252092102 Eh
Zero-point correction 0.301541 Eh
Thermal correction to Energy 0.320125 Eh
Thermal correction to Enthalpy 0.321070 Eh
Thermal correction to Gibbs Free Energy 0.251968 Eh
Sum of electronic and zero-point Energies -840.950551 Eh
Sum of electronic and thermal Energies -840.931967 Eh
Sum of electronic and thermal Enthalpies -840.931023 Eh
Sum of electronic and thermal Free Energies -841.000124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 -2.3514 0.2312 2.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8958 -130.4661 -105.5098 -0.2065 2.1548 0.8283

Report data Creative Commons License
This HTML file Creative Commons License