GENERAL INFO

Title: 000081977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -993.414289625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.5225 0.5931 0.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0866 -132.8407 -132.6170 0.0198 -0.0897 5.5620

JOB |

Energies

Energy Value Units
SCF Done: -993.414354361 Eh
Zero-point correction 0.323030 Eh
Thermal correction to Energy 0.344869 Eh
Thermal correction to Enthalpy 0.345813 Eh
Thermal correction to Gibbs Free Energy 0.268152 Eh
Sum of electronic and zero-point Energies -993.091324 Eh
Sum of electronic and thermal Energies -993.069485 Eh
Sum of electronic and thermal Enthalpies -993.068541 Eh
Sum of electronic and thermal Free Energies -993.146203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.7900 0.0242 0.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0735 -127.2458 -138.2755 0.0430 0.0358 0.0489

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