GENERAL INFO

Title: 000249435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O3
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: -877.068159783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8158 -4.5318 -3.1140 5.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4982 -121.8044 -119.2878 9.1034 4.6211 -12.4761

JOB |

Energies

Energy Value Units
SCF Done: -877.068135195 Eh
Zero-point correction 0.279099 Eh
Thermal correction to Energy 0.295590 Eh
Thermal correction to Enthalpy 0.296534 Eh
Thermal correction to Gibbs Free Energy 0.232559 Eh
Sum of electronic and zero-point Energies -876.789037 Eh
Sum of electronic and thermal Energies -876.772546 Eh
Sum of electronic and thermal Enthalpies -876.771601 Eh
Sum of electronic and thermal Free Energies -876.835576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2075 -5.5469 0.3001 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8162 -127.2797 -108.1344 12.8029 -0.7954 -1.7945

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