GENERAL INFO

Title: 000073522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -819.382025295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 3.7520 0.0042 3.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
14.9630 -86.7636 -113.7649 -4.0660 -0.0080 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -819.382025334 Eh
Zero-point correction 0.282915 Eh
Thermal correction to Energy 0.298259 Eh
Thermal correction to Enthalpy 0.299203 Eh
Thermal correction to Gibbs Free Energy 0.241060 Eh
Sum of electronic and zero-point Energies -819.099110 Eh
Sum of electronic and thermal Energies -819.083767 Eh
Sum of electronic and thermal Enthalpies -819.082822 Eh
Sum of electronic and thermal Free Energies -819.140965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8043 -3.5692 0.0002 3.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
15.0710 -87.0251 -113.7648 -4.7200 0.0041 -0.0011

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