GENERAL INFO

Title: 000147449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4
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: -761.061021293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0225 0.0001 0.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0132 -114.4957 -88.8108 0.0117 -13.6201 -0.1010

JOB |

Energies

Energy Value Units
SCF Done: -761.061033241 Eh
Zero-point correction 0.273718 Eh
Thermal correction to Energy 0.291303 Eh
Thermal correction to Enthalpy 0.292247 Eh
Thermal correction to Gibbs Free Energy 0.228477 Eh
Sum of electronic and zero-point Energies -760.787315 Eh
Sum of electronic and thermal Energies -760.769731 Eh
Sum of electronic and thermal Enthalpies -760.768787 Eh
Sum of electronic and thermal Free Energies -760.832556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0225 0.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8200 -89.0027 -114.4999 -13.3631 0.0011 0.0006

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