GENERAL INFO

Title: 000049159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29897
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: -877.155483377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6073 1.9292 0.6808 2.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5504 -107.0177 -116.7748 -9.5743 -1.3682 2.0982

JOB |

Energies

Energy Value Units
SCF Done: -877.155531719 Eh
Zero-point correction 0.278052 Eh
Thermal correction to Energy 0.296110 Eh
Thermal correction to Enthalpy 0.297054 Eh
Thermal correction to Gibbs Free Energy 0.231324 Eh
Sum of electronic and zero-point Energies -876.877480 Eh
Sum of electronic and thermal Energies -876.859422 Eh
Sum of electronic and thermal Enthalpies -876.858478 Eh
Sum of electronic and thermal Free Energies -876.924207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6980 1.9569 -0.2388 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2355 -105.9966 -117.1980 9.7511 0.7954 0.2323

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