GENERAL INFO

Title: 000205765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O
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: -782.119883879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2898 3.4678 -2.1488 5.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1930 -102.4963 -103.9991 -26.1521 -7.0288 -0.1523

JOB |

Energies

Energy Value Units
SCF Done: -782.119878996 Eh
Zero-point correction 0.286887 Eh
Thermal correction to Energy 0.304078 Eh
Thermal correction to Enthalpy 0.305022 Eh
Thermal correction to Gibbs Free Energy 0.239436 Eh
Sum of electronic and zero-point Energies -781.832992 Eh
Sum of electronic and thermal Energies -781.815801 Eh
Sum of electronic and thermal Enthalpies -781.814857 Eh
Sum of electronic and thermal Free Energies -781.880443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2370 -3.6614 -1.9203 5.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3508 -103.8313 -104.3445 -26.4285 8.2035 0.4920

Report data Creative Commons License
This HTML file Creative Commons License