GENERAL INFO

Title: 000089163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58265
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: -763.915059660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7078 1.2058 2.0737 2.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0397 -117.6632 -95.1401 19.1634 0.7833 -3.1531

JOB |

Energies

Energy Value Units
SCF Done: -763.915101564 Eh
Zero-point correction 0.266145 Eh
Thermal correction to Energy 0.282866 Eh
Thermal correction to Enthalpy 0.283810 Eh
Thermal correction to Gibbs Free Energy 0.218552 Eh
Sum of electronic and zero-point Energies -763.648957 Eh
Sum of electronic and thermal Energies -763.632236 Eh
Sum of electronic and thermal Enthalpies -763.631292 Eh
Sum of electronic and thermal Free Energies -763.696549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1311 -1.5445 1.9623 2.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6558 -131.4680 -94.9148 11.2669 1.0833 0.6306

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