GENERAL INFO

Title: 000088576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -973.588756202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7331 -0.8798 -1.0066 3.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4717 -125.9104 -135.9604 -0.7317 -5.8229 -5.8460

JOB |

Energies

Energy Value Units
SCF Done: -973.588753110 Eh
Zero-point correction 0.340529 Eh
Thermal correction to Energy 0.359712 Eh
Thermal correction to Enthalpy 0.360656 Eh
Thermal correction to Gibbs Free Energy 0.290794 Eh
Sum of electronic and zero-point Energies -973.248224 Eh
Sum of electronic and thermal Energies -973.229042 Eh
Sum of electronic and thermal Enthalpies -973.228097 Eh
Sum of electronic and thermal Free Energies -973.297959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7372 0.8799 0.9965 3.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9647 -124.7875 -137.4536 0.4839 4.8336 -4.4184

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