GENERAL INFO

Title: 000034584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -842.456106280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5395 3.4386 -0.1004 3.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1353 -111.3365 -116.7304 0.9157 7.4853 -4.4076

JOB |

Energies

Energy Value Units
SCF Done: -842.456071755 Eh
Zero-point correction 0.328325 Eh
Thermal correction to Energy 0.345462 Eh
Thermal correction to Enthalpy 0.346406 Eh
Thermal correction to Gibbs Free Energy 0.281022 Eh
Sum of electronic and zero-point Energies -842.127747 Eh
Sum of electronic and thermal Energies -842.110610 Eh
Sum of electronic and thermal Enthalpies -842.109666 Eh
Sum of electronic and thermal Free Energies -842.175049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5567 3.2174 -1.2092 3.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5567 -108.9865 -118.8618 2.4024 7.4038 1.4945

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