GENERAL INFO

Title: 000189370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -767.275055219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3994 2.1593 2.3624 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7433 -111.7911 -112.2796 0.0040 3.9438 -11.7288

JOB |

Energies

Energy Value Units
SCF Done: -767.275045732 Eh
Zero-point correction 0.317847 Eh
Thermal correction to Energy 0.336220 Eh
Thermal correction to Enthalpy 0.337164 Eh
Thermal correction to Gibbs Free Energy 0.270607 Eh
Sum of electronic and zero-point Energies -766.957199 Eh
Sum of electronic and thermal Energies -766.938826 Eh
Sum of electronic and thermal Enthalpies -766.937881 Eh
Sum of electronic and thermal Free Energies -767.004439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8005 -2.7802 1.4254 3.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2251 -119.4637 -104.4022 4.5147 -4.6701 8.0257

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