GENERAL INFO

Title: 000011917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6820
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: -764.904837010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 4.1749 -0.0023 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7020 -100.5410 -105.8721 0.0009 -1.0267 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -764.904837022 Eh
Zero-point correction 0.276756 Eh
Thermal correction to Energy 0.292714 Eh
Thermal correction to Enthalpy 0.293658 Eh
Thermal correction to Gibbs Free Energy 0.230964 Eh
Sum of electronic and zero-point Energies -764.628081 Eh
Sum of electronic and thermal Energies -764.612123 Eh
Sum of electronic and thermal Enthalpies -764.611179 Eh
Sum of electronic and thermal Free Energies -764.673873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 4.1749 0.0012 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7036 -101.0677 -105.8704 -0.0009 -1.0336 -0.0028

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