GENERAL INFO

Title: 000202327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121313
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: -932.412725599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4066 -4.5350 -0.6681 4.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4536 -111.0273 -117.4908 -1.1262 -2.1698 0.4935

JOB |

Energies

Energy Value Units
SCF Done: -932.412693787 Eh
Zero-point correction 0.292582 Eh
Thermal correction to Energy 0.312930 Eh
Thermal correction to Enthalpy 0.313875 Eh
Thermal correction to Gibbs Free Energy 0.242972 Eh
Sum of electronic and zero-point Energies -932.120111 Eh
Sum of electronic and thermal Energies -932.099763 Eh
Sum of electronic and thermal Enthalpies -932.098819 Eh
Sum of electronic and thermal Free Energies -932.169722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1996 4.1233 -2.0345 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9909 -112.7943 -116.1301 4.2317 2.0551 -1.9949

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