GENERAL INFO

Title: 000128775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 4 O 3
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: -1067.41457107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4721 -2.1006 -1.6195 6.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2570 -130.9955 -141.2448 -13.8731 -3.4630 -2.9426

JOB |

Energies

Energy Value Units
SCF Done: -1067.41459330 Eh
Zero-point correction 0.387908 Eh
Thermal correction to Energy 0.413009 Eh
Thermal correction to Enthalpy 0.413953 Eh
Thermal correction to Gibbs Free Energy 0.327143 Eh
Sum of electronic and zero-point Energies -1067.026686 Eh
Sum of electronic and thermal Energies -1067.001585 Eh
Sum of electronic and thermal Enthalpies -1067.000641 Eh
Sum of electronic and thermal Free Energies -1067.087451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4814 -2.4971 0.8422 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4709 -132.7031 -139.0847 14.2394 1.9496 5.6504

Report data Creative Commons License
This HTML file Creative Commons License