GENERAL INFO

Title: 000096678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64097
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: -705.742122025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4703 0.7466 0.2540 2.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1245 -85.6970 -110.5815 -1.2418 3.8513 0.0941

JOB |

Energies

Energy Value Units
SCF Done: -705.742120129 Eh
Zero-point correction 0.255711 Eh
Thermal correction to Energy 0.270753 Eh
Thermal correction to Enthalpy 0.271697 Eh
Thermal correction to Gibbs Free Energy 0.212645 Eh
Sum of electronic and zero-point Energies -705.486409 Eh
Sum of electronic and thermal Energies -705.471367 Eh
Sum of electronic and thermal Enthalpies -705.470423 Eh
Sum of electronic and thermal Free Energies -705.529475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4720 0.7480 -0.2327 2.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3278 -85.7820 -110.6372 1.4023 3.4721 0.0105

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