GENERAL INFO

Title: 000265555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O
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: -936.764021757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6343 -3.4083 0.9379 3.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0159 -127.9061 -131.7900 10.3635 2.2190 -5.8266

JOB |

Energies

Energy Value Units
SCF Done: -936.764022762 Eh
Zero-point correction 0.356400 Eh
Thermal correction to Energy 0.376481 Eh
Thermal correction to Enthalpy 0.377425 Eh
Thermal correction to Gibbs Free Energy 0.304894 Eh
Sum of electronic and zero-point Energies -936.407623 Eh
Sum of electronic and thermal Energies -936.387542 Eh
Sum of electronic and thermal Enthalpies -936.386598 Eh
Sum of electronic and thermal Free Energies -936.459129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6260 3.4076 -0.9458 3.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9080 -128.0248 -131.7494 -10.2710 -2.2113 -5.8914

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