GENERAL INFO

Title: 000298189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3
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: -705.776376962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1602 -3.3554 0.1178 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5380 -83.2119 -109.6036 -5.2605 1.1498 0.7137

JOB |

Energies

Energy Value Units
SCF Done: -705.776377635 Eh
Zero-point correction 0.259073 Eh
Thermal correction to Energy 0.274774 Eh
Thermal correction to Enthalpy 0.275718 Eh
Thermal correction to Gibbs Free Energy 0.214975 Eh
Sum of electronic and zero-point Energies -705.517304 Eh
Sum of electronic and thermal Energies -705.501604 Eh
Sum of electronic and thermal Enthalpies -705.500660 Eh
Sum of electronic and thermal Free Energies -705.561403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1583 3.3557 0.1428 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7691 -83.5521 -109.6243 -4.9605 -1.0630 -0.5231

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