GENERAL INFO

Title: 000043003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29563
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: -857.271687632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7351 -2.5270 -0.0187 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3377 -116.4550 -111.4339 -17.3721 -0.4486 -0.0252

JOB |

Energies

Energy Value Units
SCF Done: -857.271675556 Eh
Zero-point correction 0.292131 Eh
Thermal correction to Energy 0.308958 Eh
Thermal correction to Enthalpy 0.309902 Eh
Thermal correction to Gibbs Free Energy 0.247507 Eh
Sum of electronic and zero-point Energies -856.979544 Eh
Sum of electronic and thermal Energies -856.962718 Eh
Sum of electronic and thermal Enthalpies -856.961774 Eh
Sum of electronic and thermal Free Energies -857.024169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9306 -2.1216 -0.0041 5.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6873 -113.2099 -111.4361 17.8660 -0.0297 0.0306

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