GENERAL INFO

Title: 000205827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.881584975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6621 3.6629 -0.6085 9.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8755 -77.0399 -87.7224 -8.8084 -3.2038 1.0377

JOB |

Energies

Energy Value Units
SCF Done: -649.881577588 Eh
Zero-point correction 0.247979 Eh
Thermal correction to Energy 0.261529 Eh
Thermal correction to Enthalpy 0.262473 Eh
Thermal correction to Gibbs Free Energy 0.206659 Eh
Sum of electronic and zero-point Energies -649.633598 Eh
Sum of electronic and thermal Energies -649.620049 Eh
Sum of electronic and thermal Enthalpies -649.619105 Eh
Sum of electronic and thermal Free Energies -649.674918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5899 -3.8104 -0.2708 9.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9636 -77.4661 -87.3014 -7.8847 4.5956 -2.1920

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