GENERAL INFO

Title: 000033084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22061
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: -858.402557515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0624 3.8379 4.0289 7.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2610 -113.2819 -114.8881 -9.7414 -9.9971 3.2708

JOB |

Energies

Energy Value Units
SCF Done: -858.402531226 Eh
Zero-point correction 0.312036 Eh
Thermal correction to Energy 0.330561 Eh
Thermal correction to Enthalpy 0.331506 Eh
Thermal correction to Gibbs Free Energy 0.263333 Eh
Sum of electronic and zero-point Energies -858.090495 Eh
Sum of electronic and thermal Energies -858.071970 Eh
Sum of electronic and thermal Enthalpies -858.071026 Eh
Sum of electronic and thermal Free Energies -858.139198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7857 -5.7947 0.3221 7.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3563 -112.0003 -116.9728 -13.5823 -3.4310 -0.0265

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