GENERAL INFO

Title: 000153058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -919.494799812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0909 0.3868 0.4093 3.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9037 -119.6649 -136.7042 13.6056 -1.5411 0.5389

JOB |

Energies

Energy Value Units
SCF Done: -919.494786378 Eh
Zero-point correction 0.342308 Eh
Thermal correction to Energy 0.362592 Eh
Thermal correction to Enthalpy 0.363537 Eh
Thermal correction to Gibbs Free Energy 0.293837 Eh
Sum of electronic and zero-point Energies -919.152479 Eh
Sum of electronic and thermal Energies -919.132194 Eh
Sum of electronic and thermal Enthalpies -919.131250 Eh
Sum of electronic and thermal Free Energies -919.200950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0842 0.4494 -0.3967 3.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9154 -120.0879 -136.7064 -12.9915 -1.7808 -0.2664

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