GENERAL INFO

Title: 000148295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80336
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: -763.823645166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0993 0.4032 -2.3394 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1089 -112.0257 -99.0587 6.6281 1.4024 -2.6312

JOB |

Energies

Energy Value Units
SCF Done: -763.823608972 Eh
Zero-point correction 0.264490 Eh
Thermal correction to Energy 0.281860 Eh
Thermal correction to Enthalpy 0.282804 Eh
Thermal correction to Gibbs Free Energy 0.219219 Eh
Sum of electronic and zero-point Energies -763.559119 Eh
Sum of electronic and thermal Energies -763.541749 Eh
Sum of electronic and thermal Enthalpies -763.540805 Eh
Sum of electronic and thermal Free Energies -763.604390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1465 -0.2936 -2.3531 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7794 -112.6045 -99.2224 5.5486 -1.4600 1.9670

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