GENERAL INFO

Title: 000059445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -708.199202647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7971 0.9281 2.1042 4.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8616 -102.8068 -102.6851 -4.5977 -4.3843 0.8985

JOB |

Energies

Energy Value Units
SCF Done: -708.199150603 Eh
Zero-point correction 0.308772 Eh
Thermal correction to Energy 0.323458 Eh
Thermal correction to Enthalpy 0.324402 Eh
Thermal correction to Gibbs Free Energy 0.265852 Eh
Sum of electronic and zero-point Energies -707.890379 Eh
Sum of electronic and thermal Energies -707.875693 Eh
Sum of electronic and thermal Enthalpies -707.874749 Eh
Sum of electronic and thermal Free Energies -707.933298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8447 2.1635 -0.4953 4.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9088 -101.4465 -103.6021 6.7408 1.0862 0.2092

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