GENERAL INFO

Title: 000295255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O
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: -780.970421713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2627 -5.2227 -0.1201 5.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1785 -93.1412 -112.1566 0.2113 -0.2069 0.1748

JOB |

Energies

Energy Value Units
SCF Done: -780.970419754 Eh
Zero-point correction 0.262560 Eh
Thermal correction to Energy 0.278108 Eh
Thermal correction to Enthalpy 0.279052 Eh
Thermal correction to Gibbs Free Energy 0.218192 Eh
Sum of electronic and zero-point Energies -780.707860 Eh
Sum of electronic and thermal Energies -780.692312 Eh
Sum of electronic and thermal Enthalpies -780.691368 Eh
Sum of electronic and thermal Free Energies -780.752228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2793 -5.2153 0.1276 5.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5574 -93.0528 -112.1551 -0.6558 -0.1996 -0.2246

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