GENERAL INFO

Title: 000016639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12279
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: -763.940170182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2094 -0.6616 -1.1745 2.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8834 -105.1298 -105.4130 -5.1690 8.2386 2.7606

JOB |

Energies

Energy Value Units
SCF Done: -763.940126828 Eh
Zero-point correction 0.267749 Eh
Thermal correction to Energy 0.284177 Eh
Thermal correction to Enthalpy 0.285121 Eh
Thermal correction to Gibbs Free Energy 0.222113 Eh
Sum of electronic and zero-point Energies -763.672378 Eh
Sum of electronic and thermal Energies -763.655950 Eh
Sum of electronic and thermal Enthalpies -763.655006 Eh
Sum of electronic and thermal Free Energies -763.718014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0995 -0.5647 -1.4045 2.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0641 -107.5428 -103.6763 -5.6713 7.2384 2.7182

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