GENERAL INFO

Title: 000091770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58859
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: -932.457925319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7155 -0.9502 -1.2153 4.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3262 -124.5607 -119.6248 16.5202 -1.3476 6.6694

JOB |

Energies

Energy Value Units
SCF Done: -932.457927865 Eh
Zero-point correction 0.291314 Eh
Thermal correction to Energy 0.311519 Eh
Thermal correction to Enthalpy 0.312463 Eh
Thermal correction to Gibbs Free Energy 0.241787 Eh
Sum of electronic and zero-point Energies -932.166614 Eh
Sum of electronic and thermal Energies -932.146409 Eh
Sum of electronic and thermal Enthalpies -932.145465 Eh
Sum of electronic and thermal Free Energies -932.216141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6746 1.1610 -1.1908 4.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2503 -123.9293 -121.1492 16.2187 2.9473 -6.6303

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