GENERAL INFO

Title: 000152051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 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: -742.895856702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3404 -0.0006 1.5404 2.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1348 -102.4036 -95.8249 -0.0043 8.6714 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -742.895863309 Eh
Zero-point correction 0.256242 Eh
Thermal correction to Energy 0.272075 Eh
Thermal correction to Enthalpy 0.273019 Eh
Thermal correction to Gibbs Free Energy 0.212995 Eh
Sum of electronic and zero-point Energies -742.639621 Eh
Sum of electronic and thermal Energies -742.623789 Eh
Sum of electronic and thermal Enthalpies -742.622844 Eh
Sum of electronic and thermal Free Energies -742.682869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3643 0.0008 -1.5192 2.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9688 -102.4037 -96.1757 0.0047 -8.3115 -0.0010

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