GENERAL INFO

Title: 000121214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -932.459008214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4310 -0.9646 -1.0079 5.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6112 -118.1288 -118.9318 9.4597 5.0550 -1.6784

JOB |

Energies

Energy Value Units
SCF Done: -932.459069592 Eh
Zero-point correction 0.299106 Eh
Thermal correction to Energy 0.316325 Eh
Thermal correction to Enthalpy 0.317270 Eh
Thermal correction to Gibbs Free Energy 0.251990 Eh
Sum of electronic and zero-point Energies -932.159963 Eh
Sum of electronic and thermal Energies -932.142744 Eh
Sum of electronic and thermal Enthalpies -932.141800 Eh
Sum of electronic and thermal Free Energies -932.207080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4342 0.7681 -1.1495 5.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3721 -117.6346 -119.4544 8.6459 -6.8331 1.4639

Report data Creative Commons License
This HTML file Creative Commons License