GENERAL INFO

Title: 000151412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -857.339918567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6888 0.6401 2.7231 4.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8497 -104.3164 -119.0854 4.0957 -5.6685 -13.1872

JOB |

Energies

Energy Value Units
SCF Done: -857.339939819 Eh
Zero-point correction 0.291773 Eh
Thermal correction to Energy 0.310215 Eh
Thermal correction to Enthalpy 0.311159 Eh
Thermal correction to Gibbs Free Energy 0.243543 Eh
Sum of electronic and zero-point Energies -857.048167 Eh
Sum of electronic and thermal Energies -857.029725 Eh
Sum of electronic and thermal Enthalpies -857.028781 Eh
Sum of electronic and thermal Free Energies -857.096397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5528 1.7229 -2.4162 4.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2370 -115.8265 -106.5422 0.0133 -7.7108 14.0964

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