GENERAL INFO

Title: 000015022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9019
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: -767.234226487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4059 2.4968 2.6852 3.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5827 -118.6746 -98.2625 -19.5345 -1.0857 -8.1655

JOB |

Energies

Energy Value Units
SCF Done: -767.234111429 Eh
Zero-point correction 0.320436 Eh
Thermal correction to Energy 0.337763 Eh
Thermal correction to Enthalpy 0.338707 Eh
Thermal correction to Gibbs Free Energy 0.273666 Eh
Sum of electronic and zero-point Energies -766.913676 Eh
Sum of electronic and thermal Energies -766.896349 Eh
Sum of electronic and thermal Enthalpies -766.895404 Eh
Sum of electronic and thermal Free Energies -766.960445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5887 1.6032 3.2696 3.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6787 -111.0456 -104.0849 -18.5109 -6.8359 -11.4786

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