GENERAL INFO

Title: 000121371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 3
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: -971.711448815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7013 -1.0860 -0.1082 1.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1932 -124.9576 -134.7856 6.7403 2.3706 1.3066

JOB |

Energies

Energy Value Units
SCF Done: -971.711424821 Eh
Zero-point correction 0.323226 Eh
Thermal correction to Energy 0.343438 Eh
Thermal correction to Enthalpy 0.344383 Eh
Thermal correction to Gibbs Free Energy 0.272287 Eh
Sum of electronic and zero-point Energies -971.388199 Eh
Sum of electronic and thermal Energies -971.367986 Eh
Sum of electronic and thermal Enthalpies -971.367042 Eh
Sum of electronic and thermal Free Energies -971.439138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7760 1.0345 -0.1055 1.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4254 -123.8609 -134.8127 7.7856 -2.2037 -1.3905

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