GENERAL INFO

Title: 000075793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 2
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: -856.014575739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1405 -1.0565 -0.1154 4.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8355 -114.3759 -95.6311 0.4515 -1.0761 1.2550

JOB |

Energies

Energy Value Units
SCF Done: -856.014571035 Eh
Zero-point correction 0.265696 Eh
Thermal correction to Energy 0.283706 Eh
Thermal correction to Enthalpy 0.284650 Eh
Thermal correction to Gibbs Free Energy 0.218076 Eh
Sum of electronic and zero-point Energies -855.748875 Eh
Sum of electronic and thermal Energies -855.730865 Eh
Sum of electronic and thermal Enthalpies -855.729921 Eh
Sum of electronic and thermal Free Energies -855.796495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1577 0.1866 0.9747 4.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1071 -95.5547 -114.3866 -0.9786 1.0340 -0.1685

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