GENERAL INFO

Title: 000119404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90466
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: -877.179478464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2216 1.3778 2.7277 3.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7290 -135.1203 -103.4376 4.3210 6.5255 7.4879

JOB |

Energies

Energy Value Units
SCF Done: -877.179533565 Eh
Zero-point correction 0.280964 Eh
Thermal correction to Energy 0.297717 Eh
Thermal correction to Enthalpy 0.298662 Eh
Thermal correction to Gibbs Free Energy 0.234895 Eh
Sum of electronic and zero-point Energies -876.898569 Eh
Sum of electronic and thermal Energies -876.881816 Eh
Sum of electronic and thermal Enthalpies -876.880872 Eh
Sum of electronic and thermal Free Energies -876.944638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3154 -0.9937 -2.8808 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2814 -136.3493 -101.9767 -4.3453 -7.4601 3.2419

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