GENERAL INFO

Title: 000075745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 1
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: -764.949055124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5376 -2.1422 -0.0748 2.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5369 -96.0239 -112.5538 9.5885 1.6159 -1.7888

JOB |

Energies

Energy Value Units
SCF Done: -764.949064380 Eh
Zero-point correction 0.275716 Eh
Thermal correction to Energy 0.292680 Eh
Thermal correction to Enthalpy 0.293624 Eh
Thermal correction to Gibbs Free Energy 0.230819 Eh
Sum of electronic and zero-point Energies -764.673348 Eh
Sum of electronic and thermal Energies -764.656385 Eh
Sum of electronic and thermal Enthalpies -764.655441 Eh
Sum of electronic and thermal Free Energies -764.718246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4902 2.1524 0.1028 2.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2144 -96.4114 -112.6073 -9.3881 -1.6129 -1.6696

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