GENERAL INFO

Title: 000071108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46535
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: -767.300460517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1026 2.9354 1.6361 3.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1438 -102.8627 -111.2996 -1.7481 3.7961 -1.1668

JOB |

Energies

Energy Value Units
SCF Done: -767.300482548 Eh
Zero-point correction 0.324498 Eh
Thermal correction to Energy 0.340142 Eh
Thermal correction to Enthalpy 0.341086 Eh
Thermal correction to Gibbs Free Energy 0.280557 Eh
Sum of electronic and zero-point Energies -766.975985 Eh
Sum of electronic and thermal Energies -766.960340 Eh
Sum of electronic and thermal Enthalpies -766.959396 Eh
Sum of electronic and thermal Free Energies -767.019926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1966 2.8346 -1.7443 3.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5733 -102.9118 -111.1917 1.3397 4.2165 0.7038

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