GENERAL INFO

Title: 000132599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74654
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: -919.504957339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3820 -2.1315 0.8070 2.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7552 -106.6294 -126.5278 -10.3376 -5.1876 4.7816

JOB |

Energies

Energy Value Units
SCF Done: -919.504994464 Eh
Zero-point correction 0.345777 Eh
Thermal correction to Energy 0.364552 Eh
Thermal correction to Enthalpy 0.365496 Eh
Thermal correction to Gibbs Free Energy 0.297867 Eh
Sum of electronic and zero-point Energies -919.159218 Eh
Sum of electronic and thermal Energies -919.140442 Eh
Sum of electronic and thermal Enthalpies -919.139498 Eh
Sum of electronic and thermal Free Energies -919.207127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4634 -2.0992 -0.7444 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7532 -106.1621 -127.0254 9.8802 -5.5035 -4.4659

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