GENERAL INFO

Title: 000033060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22080
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: -763.889809912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9031 -5.0839 3.5199 7.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6153 -99.9614 -103.2187 3.1862 -6.4807 -0.3449

JOB |

Energies

Energy Value Units
SCF Done: -763.889757802 Eh
Zero-point correction 0.268176 Eh
Thermal correction to Energy 0.284325 Eh
Thermal correction to Enthalpy 0.285269 Eh
Thermal correction to Gibbs Free Energy 0.222449 Eh
Sum of electronic and zero-point Energies -763.621582 Eh
Sum of electronic and thermal Energies -763.605433 Eh
Sum of electronic and thermal Enthalpies -763.604489 Eh
Sum of electronic and thermal Free Energies -763.667309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6895 -6.3461 0.1031 7.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3092 -102.0495 -102.6247 5.8628 0.1305 0.1544

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