GENERAL INFO

Title: 000134311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74515
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: -877.194926903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3767 -2.1043 -1.7139 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9636 -122.8540 -108.8141 -10.5583 23.5896 -9.3152

JOB |

Energies

Energy Value Units
SCF Done: -877.194886769 Eh
Zero-point correction 0.279800 Eh
Thermal correction to Energy 0.297281 Eh
Thermal correction to Enthalpy 0.298225 Eh
Thermal correction to Gibbs Free Energy 0.233791 Eh
Sum of electronic and zero-point Energies -876.915087 Eh
Sum of electronic and thermal Energies -876.897606 Eh
Sum of electronic and thermal Enthalpies -876.896662 Eh
Sum of electronic and thermal Free Energies -876.961096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3232 -2.6628 0.6460 3.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5569 -127.0997 -106.4416 -0.5209 26.4549 0.0021

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