GENERAL INFO

Title: 000037900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 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: -933.565619713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7428 -3.6676 0.1879 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2662 -113.3140 -121.0430 -3.8179 -2.2073 -2.1676

JOB |

Energies

Energy Value Units
SCF Done: -933.565615091 Eh
Zero-point correction 0.316601 Eh
Thermal correction to Energy 0.336536 Eh
Thermal correction to Enthalpy 0.337480 Eh
Thermal correction to Gibbs Free Energy 0.265702 Eh
Sum of electronic and zero-point Energies -933.249014 Eh
Sum of electronic and thermal Energies -933.229079 Eh
Sum of electronic and thermal Enthalpies -933.228135 Eh
Sum of electronic and thermal Free Energies -933.299913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7322 -3.6795 -0.1634 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1987 -113.3172 -120.9978 4.4904 -2.5187 2.1301

Report data Creative Commons License
This HTML file Creative Commons License