GENERAL INFO

Title: 000038047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 2
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: -802.010228403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1776 3.6234 0.0247 5.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6408 -110.4141 -107.3477 13.3705 0.2253 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -802.010263013 Eh
Zero-point correction 0.276751 Eh
Thermal correction to Energy 0.292218 Eh
Thermal correction to Enthalpy 0.293162 Eh
Thermal correction to Gibbs Free Energy 0.233579 Eh
Sum of electronic and zero-point Energies -801.733512 Eh
Sum of electronic and thermal Energies -801.718045 Eh
Sum of electronic and thermal Enthalpies -801.717101 Eh
Sum of electronic and thermal Free Energies -801.776684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5973 -3.0740 0.0010 5.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2355 -106.5531 -107.3510 -14.3816 -0.0006 -0.0042

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