GENERAL INFO

Title: 000113029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 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: -895.339216841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2872 3.0164 -0.4515 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7740 -148.5624 -114.1616 7.1441 10.0153 -6.0691

JOB |

Energies

Energy Value Units
SCF Done: -895.339216537 Eh
Zero-point correction 0.296521 Eh
Thermal correction to Energy 0.315396 Eh
Thermal correction to Enthalpy 0.316340 Eh
Thermal correction to Gibbs Free Energy 0.245730 Eh
Sum of electronic and zero-point Energies -895.042696 Eh
Sum of electronic and thermal Energies -895.023820 Eh
Sum of electronic and thermal Enthalpies -895.022876 Eh
Sum of electronic and thermal Free Energies -895.093486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5849 -2.7481 0.9465 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8495 -151.0850 -113.8869 -3.2134 -8.5405 -2.0296

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