GENERAL INFO

Title: 000068858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43083
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: -864.197119047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2472 -0.0002 -2.0630 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1768 -110.2985 -129.8461 -0.0002 0.8465 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -864.197102570 Eh
Zero-point correction 0.329014 Eh
Thermal correction to Energy 0.346014 Eh
Thermal correction to Enthalpy 0.346959 Eh
Thermal correction to Gibbs Free Energy 0.284960 Eh
Sum of electronic and zero-point Energies -863.868088 Eh
Sum of electronic and thermal Energies -863.851088 Eh
Sum of electronic and thermal Enthalpies -863.850144 Eh
Sum of electronic and thermal Free Energies -863.912143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2854 0.0000 -2.0398 2.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4946 -110.2991 -129.9680 0.0001 -0.1991 0.0001

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