GENERAL INFO

Title: 000135892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 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: -1145.42454286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2274 2.5008 1.6707 3.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1619 -150.5319 -156.4200 -0.6181 -1.3864 -0.6290

JOB |

Energies

Energy Value Units
SCF Done: -1145.42441111 Eh
Zero-point correction 0.413939 Eh
Thermal correction to Energy 0.437242 Eh
Thermal correction to Enthalpy 0.438187 Eh
Thermal correction to Gibbs Free Energy 0.359208 Eh
Sum of electronic and zero-point Energies -1145.010472 Eh
Sum of electronic and thermal Energies -1144.987169 Eh
Sum of electronic and thermal Enthalpies -1144.986225 Eh
Sum of electronic and thermal Free Energies -1145.065203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2332 2.6299 1.4498 3.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7702 -151.0932 -155.7833 -1.0207 -1.7444 -1.0691

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