GENERAL INFO

Title: 000027495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1027.91468925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2557 1.6688 0.0456 3.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3708 -127.2988 -146.0226 12.9154 -12.1871 4.2766

JOB |

Energies

Energy Value Units
SCF Done: -1027.91465735 Eh
Zero-point correction 0.345838 Eh
Thermal correction to Energy 0.367639 Eh
Thermal correction to Enthalpy 0.368583 Eh
Thermal correction to Gibbs Free Energy 0.288802 Eh
Sum of electronic and zero-point Energies -1027.568819 Eh
Sum of electronic and thermal Energies -1027.547019 Eh
Sum of electronic and thermal Enthalpies -1027.546074 Eh
Sum of electronic and thermal Free Energies -1027.625855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2971 -1.5813 -0.1182 3.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3933 -127.4718 -145.6229 -13.6816 11.6154 5.2645

Report data Creative Commons License
This HTML file Creative Commons License