GENERAL INFO

Title: 000266400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N3O2
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: -1048.62522917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3539 1.0298 -0.5541 6.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8453 -129.5712 -138.6615 7.7623 4.1397 2.3966

JOB |

Energies

Energy Value Units
SCF Done: -1048.62522206 Eh
Zero-point correction 0.339965 Eh
Thermal correction to Energy 0.361140 Eh
Thermal correction to Enthalpy 0.362084 Eh
Thermal correction to Gibbs Free Energy 0.287020 Eh
Sum of electronic and zero-point Energies -1048.285258 Eh
Sum of electronic and thermal Energies -1048.264082 Eh
Sum of electronic and thermal Enthalpies -1048.263138 Eh
Sum of electronic and thermal Free Energies -1048.338202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3153 -1.1958 0.6520 6.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3059 -128.7733 -138.8477 -6.8786 -4.0963 2.0356

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