GENERAL INFO

Title: 000064481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 1
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: -783.283287356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4198 -3.1556 -0.0014 6.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1998 -105.0962 -105.2154 17.0340 0.0153 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -783.283181714 Eh
Zero-point correction 0.311452 Eh
Thermal correction to Energy 0.325428 Eh
Thermal correction to Enthalpy 0.326372 Eh
Thermal correction to Gibbs Free Energy 0.271470 Eh
Sum of electronic and zero-point Energies -782.971729 Eh
Sum of electronic and thermal Energies -782.957754 Eh
Sum of electronic and thermal Enthalpies -782.956809 Eh
Sum of electronic and thermal Free Energies -783.011712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3006 3.3512 0.0017 6.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4450 -106.7788 -105.2158 18.2822 -0.0039 0.0061

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