GENERAL INFO

Title: 000018883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -897.646886024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0914 8.1197 -0.8854 8.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0840 -118.1803 -121.2045 19.5805 -3.3894 1.7969

JOB |

Energies

Energy Value Units
SCF Done: -897.646890229 Eh
Zero-point correction 0.339674 Eh
Thermal correction to Energy 0.359994 Eh
Thermal correction to Enthalpy 0.360938 Eh
Thermal correction to Gibbs Free Energy 0.288135 Eh
Sum of electronic and zero-point Energies -897.307216 Eh
Sum of electronic and thermal Energies -897.286897 Eh
Sum of electronic and thermal Enthalpies -897.285952 Eh
Sum of electronic and thermal Free Energies -897.358755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9560 -8.0440 -1.6004 8.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4369 -118.7108 -120.2431 -21.4064 -2.4451 1.2052

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