GENERAL INFO

Title: 000135910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 2
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: -858.469863609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3048 -4.4507 -0.5086 9.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6809 -108.1966 -112.1774 7.3935 8.6624 0.7731

JOB |

Energies

Energy Value Units
SCF Done: -858.469771572 Eh
Zero-point correction 0.313185 Eh
Thermal correction to Energy 0.331999 Eh
Thermal correction to Enthalpy 0.332943 Eh
Thermal correction to Gibbs Free Energy 0.265347 Eh
Sum of electronic and zero-point Energies -858.156587 Eh
Sum of electronic and thermal Energies -858.137773 Eh
Sum of electronic and thermal Enthalpies -858.136829 Eh
Sum of electronic and thermal Free Energies -858.204425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1836 2.0636 -0.6623 9.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5453 -103.7931 -113.1442 -5.4785 -4.7581 -0.6137

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