GENERAL INFO

Title: 000060832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 2
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: -1011.92933243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5162 -1.1986 1.3617 2.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3279 -139.9253 -136.9266 1.5023 -3.0398 1.7606

JOB |

Energies

Energy Value Units
SCF Done: -1011.92934305 Eh
Zero-point correction 0.355963 Eh
Thermal correction to Energy 0.377460 Eh
Thermal correction to Enthalpy 0.378404 Eh
Thermal correction to Gibbs Free Energy 0.302970 Eh
Sum of electronic and zero-point Energies -1011.573380 Eh
Sum of electronic and thermal Energies -1011.551883 Eh
Sum of electronic and thermal Enthalpies -1011.550939 Eh
Sum of electronic and thermal Free Energies -1011.626373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5498 -1.4202 1.0818 2.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7087 -136.7508 -140.0545 -3.6244 -1.1504 2.0793

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