GENERAL INFO

Title: 000125074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76982
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: -764.910485030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0146 0.2041 -0.7402 3.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2157 -101.1723 -110.9450 15.6499 4.8892 4.2362

JOB |

Energies

Energy Value Units
SCF Done: -764.910520829 Eh
Zero-point correction 0.276456 Eh
Thermal correction to Energy 0.292615 Eh
Thermal correction to Enthalpy 0.293560 Eh
Thermal correction to Gibbs Free Energy 0.229999 Eh
Sum of electronic and zero-point Energies -764.634065 Eh
Sum of electronic and thermal Energies -764.617905 Eh
Sum of electronic and thermal Enthalpies -764.616961 Eh
Sum of electronic and thermal Free Energies -764.680522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0137 0.4266 0.6401 3.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0159 -103.5583 -110.3463 -14.1024 6.0772 -4.4444

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