GENERAL INFO

Title: 000023446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -822.545534726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2427 -1.0445 -0.6083 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3234 -93.2137 -115.2158 6.7028 10.3739 -7.1838

JOB |

Energies

Energy Value Units
SCF Done: -822.545561914 Eh
Zero-point correction 0.338465 Eh
Thermal correction to Energy 0.356551 Eh
Thermal correction to Enthalpy 0.357495 Eh
Thermal correction to Gibbs Free Energy 0.291392 Eh
Sum of electronic and zero-point Energies -822.207097 Eh
Sum of electronic and thermal Energies -822.189011 Eh
Sum of electronic and thermal Enthalpies -822.188066 Eh
Sum of electronic and thermal Free Energies -822.254170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2141 1.1141 -0.5891 2.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9020 -93.1798 -115.1297 7.1093 -10.2218 6.8616

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