GENERAL INFO

Title: 000201883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -919.680814314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5905 -1.4039 2.0551 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4177 -138.8972 -127.1585 -7.9625 -5.7882 -3.6833

JOB |

Energies

Energy Value Units
SCF Done: -919.680761912 Eh
Zero-point correction 0.359030 Eh
Thermal correction to Energy 0.378104 Eh
Thermal correction to Enthalpy 0.379048 Eh
Thermal correction to Gibbs Free Energy 0.309090 Eh
Sum of electronic and zero-point Energies -919.321732 Eh
Sum of electronic and thermal Energies -919.302658 Eh
Sum of electronic and thermal Enthalpies -919.301714 Eh
Sum of electronic and thermal Free Energies -919.371672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6896 -1.2786 2.0089 3.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9185 -139.4813 -127.2570 -5.0958 -6.3709 -4.2996

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