GENERAL INFO

Title: 000037867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 7 O 2
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: -1077.24427897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 1.6688 0.6696 1.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1511 -116.8651 -132.5395 26.5915 -24.6974 -12.9132

JOB |

Energies

Energy Value Units
SCF Done: -1077.24428643 Eh
Zero-point correction 0.333280 Eh
Thermal correction to Energy 0.356866 Eh
Thermal correction to Enthalpy 0.357810 Eh
Thermal correction to Gibbs Free Energy 0.277309 Eh
Sum of electronic and zero-point Energies -1076.911006 Eh
Sum of electronic and thermal Energies -1076.887421 Eh
Sum of electronic and thermal Enthalpies -1076.886477 Eh
Sum of electronic and thermal Free Energies -1076.966977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0801 -1.0841 1.4336 1.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7140 -114.7563 -138.7885 27.9519 11.6410 -0.6312

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