GENERAL INFO

Title: 000056253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36608
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: -877.140650486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3445 2.1723 2.3727 5.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2355 -106.7313 -97.6071 -2.3424 -1.6508 8.0633

JOB |

Energies

Energy Value Units
SCF Done: -877.140668431 Eh
Zero-point correction 0.275504 Eh
Thermal correction to Energy 0.295106 Eh
Thermal correction to Enthalpy 0.296051 Eh
Thermal correction to Gibbs Free Energy 0.227568 Eh
Sum of electronic and zero-point Energies -876.865165 Eh
Sum of electronic and thermal Energies -876.845562 Eh
Sum of electronic and thermal Enthalpies -876.844618 Eh
Sum of electronic and thermal Free Energies -876.913101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2804 -3.2031 0.8029 5.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0108 -93.2146 -111.5549 1.5284 -1.3649 -1.0761

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