GENERAL INFO

Title: 000207699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -763.880940579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1066 4.5894 0.4995 4.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6996 -99.1635 -105.3341 0.4561 -4.3201 -1.1338

JOB |

Energies

Energy Value Units
SCF Done: -763.880959300 Eh
Zero-point correction 0.265345 Eh
Thermal correction to Energy 0.283407 Eh
Thermal correction to Enthalpy 0.284351 Eh
Thermal correction to Gibbs Free Energy 0.217578 Eh
Sum of electronic and zero-point Energies -763.615615 Eh
Sum of electronic and thermal Energies -763.597552 Eh
Sum of electronic and thermal Enthalpies -763.596608 Eh
Sum of electronic and thermal Free Energies -763.663381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 4.5105 0.6122 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6347 -99.0092 -105.3158 1.8838 -4.2671 -0.8117

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