GENERAL INFO

Title: 000125770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.758073953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5500 0.8712 0.3359 6.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2773 -91.3561 -131.9738 -17.9561 0.8418 -0.1324

JOB |

Energies

Energy Value Units
SCF Done: -918.758068570 Eh
Zero-point correction 0.335095 Eh
Thermal correction to Energy 0.354802 Eh
Thermal correction to Enthalpy 0.355746 Eh
Thermal correction to Gibbs Free Energy 0.287712 Eh
Sum of electronic and zero-point Energies -918.422973 Eh
Sum of electronic and thermal Energies -918.403267 Eh
Sum of electronic and thermal Enthalpies -918.402323 Eh
Sum of electronic and thermal Free Energies -918.470356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3813 0.9471 0.3379 6.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3664 -91.6934 -131.9735 -17.3080 0.2066 0.3046

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