GENERAL INFO

Title: 000058487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3
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: -705.796517265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6029 1.4412 0.8303 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5069 -87.3616 -93.3083 -7.3821 -4.8627 -4.0759

JOB |

Energies

Energy Value Units
SCF Done: -705.796514848 Eh
Zero-point correction 0.260580 Eh
Thermal correction to Energy 0.275893 Eh
Thermal correction to Enthalpy 0.276837 Eh
Thermal correction to Gibbs Free Energy 0.216272 Eh
Sum of electronic and zero-point Energies -705.535935 Eh
Sum of electronic and thermal Energies -705.520622 Eh
Sum of electronic and thermal Enthalpies -705.519678 Eh
Sum of electronic and thermal Free Energies -705.580243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8034 1.0358 -0.4524 3.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3791 -88.3343 -95.1005 6.2319 -4.0805 5.0648

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