GENERAL INFO

Title: 000064106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1068.14359598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2905 -0.3319 -1.1652 1.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2292 -142.7117 -142.9552 -7.1125 -4.4453 5.2575

JOB |

Energies

Energy Value Units
SCF Done: -1068.14361163 Eh
Zero-point correction 0.384656 Eh
Thermal correction to Energy 0.405951 Eh
Thermal correction to Enthalpy 0.406895 Eh
Thermal correction to Gibbs Free Energy 0.331814 Eh
Sum of electronic and zero-point Energies -1067.758955 Eh
Sum of electronic and thermal Energies -1067.737661 Eh
Sum of electronic and thermal Enthalpies -1067.736717 Eh
Sum of electronic and thermal Free Energies -1067.811797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 -0.8198 -0.8941 1.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1003 -138.7249 -147.1673 -8.3351 -0.7029 2.9202

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