GENERAL INFO

Title: 000060599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -764.942555047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5005 1.5259 3.2075 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5381 -102.4654 -109.2395 5.5474 0.0223 10.9564

JOB |

Energies

Energy Value Units
SCF Done: -764.942528040 Eh
Zero-point correction 0.278037 Eh
Thermal correction to Energy 0.293691 Eh
Thermal correction to Enthalpy 0.294636 Eh
Thermal correction to Gibbs Free Energy 0.234799 Eh
Sum of electronic and zero-point Energies -764.664491 Eh
Sum of electronic and thermal Energies -764.648837 Eh
Sum of electronic and thermal Enthalpies -764.647892 Eh
Sum of electronic and thermal Free Energies -764.707729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0882 1.3142 -3.1560 3.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8892 -105.0351 -109.7847 -2.2792 2.2650 -9.8886

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