GENERAL INFO

Title: 000228457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O3
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: -932.433630485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2222 -2.4542 2.1935 3.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0249 -116.1464 -117.3942 -6.4641 2.7275 -0.6346

JOB |

Energies

Energy Value Units
SCF Done: -932.433621904 Eh
Zero-point correction 0.294075 Eh
Thermal correction to Energy 0.313730 Eh
Thermal correction to Enthalpy 0.314675 Eh
Thermal correction to Gibbs Free Energy 0.244195 Eh
Sum of electronic and zero-point Energies -932.139547 Eh
Sum of electronic and thermal Energies -932.119892 Eh
Sum of electronic and thermal Enthalpies -932.118947 Eh
Sum of electronic and thermal Free Energies -932.189427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0609 3.2119 0.9408 3.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5403 -115.0895 -117.3721 -8.7242 0.3531 0.2177

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