GENERAL INFO

Title: 000132955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 1
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: -744.118188771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 3.6570 -1.1186 3.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7933 -110.0458 -105.0380 4.1540 -0.0165 0.9713

JOB |

Energies

Energy Value Units
SCF Done: -744.118183403 Eh
Zero-point correction 0.283796 Eh
Thermal correction to Energy 0.299186 Eh
Thermal correction to Enthalpy 0.300130 Eh
Thermal correction to Gibbs Free Energy 0.240632 Eh
Sum of electronic and zero-point Energies -743.834387 Eh
Sum of electronic and thermal Energies -743.818998 Eh
Sum of electronic and thermal Enthalpies -743.818053 Eh
Sum of electronic and thermal Free Energies -743.877552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4144 -3.6974 -0.9530 3.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8326 -110.0086 -104.9389 3.0824 -0.4735 -0.6958

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