GENERAL INFO

Title: 000028927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -877.193920619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5310 1.8054 -0.8080 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8559 -112.1679 -118.0980 3.8240 -5.9862 -7.6413

JOB |

Energies

Energy Value Units
SCF Done: -877.193967003 Eh
Zero-point correction 0.278531 Eh
Thermal correction to Energy 0.296490 Eh
Thermal correction to Enthalpy 0.297434 Eh
Thermal correction to Gibbs Free Energy 0.230228 Eh
Sum of electronic and zero-point Energies -876.915436 Eh
Sum of electronic and thermal Energies -876.897477 Eh
Sum of electronic and thermal Enthalpies -876.896533 Eh
Sum of electronic and thermal Free Energies -876.963739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1212 -1.8478 -0.8743 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2582 -114.1520 -118.0367 2.0838 7.3077 6.1043

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