GENERAL INFO

Title: 000226573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2
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: -763.918098231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6588 -1.0326 0.9148 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6081 -104.7462 -102.3592 -11.3239 0.1072 2.3228

JOB |

Energies

Energy Value Units
SCF Done: -763.918093636 Eh
Zero-point correction 0.267138 Eh
Thermal correction to Energy 0.283476 Eh
Thermal correction to Enthalpy 0.284420 Eh
Thermal correction to Gibbs Free Energy 0.222104 Eh
Sum of electronic and zero-point Energies -763.650956 Eh
Sum of electronic and thermal Energies -763.634618 Eh
Sum of electronic and thermal Enthalpies -763.633673 Eh
Sum of electronic and thermal Free Energies -763.695990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6451 -1.1250 0.8426 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2971 -105.3784 -101.8383 -11.1302 -0.3591 1.6145

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