GENERAL INFO

Title: 000029093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 3 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: -972.824242010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9146 -3.8789 0.4607 4.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1038 -96.1015 -135.6253 -11.1936 5.2135 -7.6552

JOB |

Energies

Energy Value Units
SCF Done: -972.824352597 Eh
Zero-point correction 0.329444 Eh
Thermal correction to Energy 0.348992 Eh
Thermal correction to Enthalpy 0.349936 Eh
Thermal correction to Gibbs Free Energy 0.282674 Eh
Sum of electronic and zero-point Energies -972.494909 Eh
Sum of electronic and thermal Energies -972.475361 Eh
Sum of electronic and thermal Enthalpies -972.474417 Eh
Sum of electronic and thermal Free Energies -972.541679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0684 3.8634 0.3015 4.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1372 -95.1581 -137.1049 10.9927 -1.4864 -0.0855

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