GENERAL INFO

Title: 000190005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116719
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: -877.177982084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7724 1.5765 0.2208 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8522 -120.7469 -111.5311 -8.6703 -2.4904 5.9764

JOB |

Energies

Energy Value Units
SCF Done: -877.177970922 Eh
Zero-point correction 0.281043 Eh
Thermal correction to Energy 0.297630 Eh
Thermal correction to Enthalpy 0.298574 Eh
Thermal correction to Gibbs Free Energy 0.236315 Eh
Sum of electronic and zero-point Energies -876.896928 Eh
Sum of electronic and thermal Energies -876.880341 Eh
Sum of electronic and thermal Enthalpies -876.879397 Eh
Sum of electronic and thermal Free Energies -876.941656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7518 -1.6140 -0.2077 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8326 -120.8249 -111.7575 8.3130 2.2398 6.0593

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