GENERAL INFO

Title: 000038695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -765.078651004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2346 -1.3109 -2.6210 2.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0043 -96.0202 -100.8719 2.8944 -3.4469 1.6732

JOB |

Energies

Energy Value Units
SCF Done: -765.078607101 Eh
Zero-point correction 0.291039 Eh
Thermal correction to Energy 0.307420 Eh
Thermal correction to Enthalpy 0.308365 Eh
Thermal correction to Gibbs Free Energy 0.244513 Eh
Sum of electronic and zero-point Energies -764.787568 Eh
Sum of electronic and thermal Energies -764.771187 Eh
Sum of electronic and thermal Enthalpies -764.770243 Eh
Sum of electronic and thermal Free Energies -764.834094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0435 2.2034 1.9456 2.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3572 -102.3292 -95.5909 -3.0026 1.6584 0.1836

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