GENERAL INFO

Title: 000099805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -934.861034671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7424 0.7073 -0.5024 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6593 -119.9009 -122.2788 -11.3587 8.2660 -2.0857

JOB |

Energies

Energy Value Units
SCF Done: -934.860997503 Eh
Zero-point correction 0.337234 Eh
Thermal correction to Energy 0.358561 Eh
Thermal correction to Enthalpy 0.359505 Eh
Thermal correction to Gibbs Free Energy 0.284570 Eh
Sum of electronic and zero-point Energies -934.523763 Eh
Sum of electronic and thermal Energies -934.502436 Eh
Sum of electronic and thermal Enthalpies -934.501492 Eh
Sum of electronic and thermal Free Energies -934.576428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7679 -0.7519 -0.0088 3.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2802 -117.9961 -123.2879 -15.5984 -3.2898 0.9121

Report data Creative Commons License
This HTML file Creative Commons License