GENERAL INFO

Title: 000099764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -864.229363733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8731 0.3866 -1.6386 1.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5451 -118.1519 -118.4444 2.7783 -3.4477 1.1083

JOB |

Energies

Energy Value Units
SCF Done: -864.229296062 Eh
Zero-point correction 0.326518 Eh
Thermal correction to Energy 0.344571 Eh
Thermal correction to Enthalpy 0.345515 Eh
Thermal correction to Gibbs Free Energy 0.281498 Eh
Sum of electronic and zero-point Energies -863.902778 Eh
Sum of electronic and thermal Energies -863.884725 Eh
Sum of electronic and thermal Enthalpies -863.883781 Eh
Sum of electronic and thermal Free Energies -863.947799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9216 0.6017 1.5446 1.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9486 -117.3537 -119.7607 -0.5948 4.3263 0.6792

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