GENERAL INFO

Title: 000036021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -840.059099459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2045 -0.5891 -1.9432 2.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2686 -110.1663 -114.3284 -1.0637 14.4169 -5.7124

JOB |

Energies

Energy Value Units
SCF Done: -840.059076163 Eh
Zero-point correction 0.279828 Eh
Thermal correction to Energy 0.296855 Eh
Thermal correction to Enthalpy 0.297799 Eh
Thermal correction to Gibbs Free Energy 0.234045 Eh
Sum of electronic and zero-point Energies -839.779249 Eh
Sum of electronic and thermal Energies -839.762221 Eh
Sum of electronic and thermal Enthalpies -839.761277 Eh
Sum of electronic and thermal Free Energies -839.825031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2336 0.7283 -1.8918 2.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5380 -110.9932 -114.3498 -0.0213 -14.1216 5.5532

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