GENERAL INFO

Title: 000029122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -799.144882426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9474 3.2621 0.9588 6.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2335 -90.5227 -109.0920 1.7826 -8.3114 -6.9557

JOB |

Energies

Energy Value Units
SCF Done: -799.144888235 Eh
Zero-point correction 0.284663 Eh
Thermal correction to Energy 0.301092 Eh
Thermal correction to Enthalpy 0.302036 Eh
Thermal correction to Gibbs Free Energy 0.238702 Eh
Sum of electronic and zero-point Energies -798.860226 Eh
Sum of electronic and thermal Energies -798.843796 Eh
Sum of electronic and thermal Enthalpies -798.842852 Eh
Sum of electronic and thermal Free Energies -798.906186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1641 2.3883 1.7976 6.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2844 -89.1295 -111.2727 7.9220 -6.7516 0.1982

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